Scientific Publications

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List of Publications

Full, searchable list of QuantumATK papers, complete with abstracts and links to the full text papers.

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A. Aadhityan, C. Preferencial Kala & D. John Thiruvadigal, First principle study on TMR effect in A-MgO-A (A = Fe, Co and Ni) magnetic tunnel junction, Applied Surface Science,
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2017.11.177   
Abstract: Magnetic tunnel junctions are used in storage devices. Electron transport in magnetic tunnel junctions highly dependents upon spin states of electron in ferromagnetic material. Iron, cobalt and nickel are room temperature ferromagnetic materials, magnetic tunnel junctions have been constructed using these materials as electrode and MgO as insulating layer (Co-MgO-Co, Fe-MgO-Fe and Ni-MgO-Ni). Total density of states, projected density of states and transmission coefficient have been calculated using non-equilibrium Green's function (NEGF) with density functional theory (DFT) to analyze the spin transport properties of these devices. To study the TMR efficiency of these devices, TMR percentage at zero bias conductance was calculated based on optimistic and pessimistic. Our result shows that, iron ferromagnetic electrodes have very high TMR efficiency than nickel and cobalt electrode.
BibTeX:
@article{A2017,
   title = {First principle study on TMR effect in A-MgO-A (A = Fe, Co and Ni) magnetic tunnel junction},
   author = {Aadhityan, A and Kala, C Preferencial and Thiruvadigal, D John},
  
   journal = {Applied Surface Science},
  
  
  
  
  
  
   keywords = {ATK,Density functional theory,Magnetic tunnel junction,Non-equilibrium Green's function,Tunnel magneto-resistanceA,area:spintronics,country:India,module:NEGF,user:academic},
  
   doi = {10.1016/j.apsusc.2017.11.177},
  
}
A. Nancy Anna Anasthasiya, S. Ramya, D. Balamurugan, P.K. Rai & B.G. Jeyaprakash, Adsorption property of volatile molecules on ZnO nanowires: computational and experimental approach, Bulletin of Materials Science, Vol. 41(4), pp. 1--7 (2018)
Abstract    BibTeX    DOI: 10.1007/s12034-017-1538-2   
Abstract: ZnO nanowires (NWs) were deposited on a glass substrate by the successive ionic layer adsorption and reaction method (SILAR). Sensing response of ZnO NWs towards reducing vapours was tested at ambient temperature (∼32∘C) by the chemiresistor method. The vapour response was found to be 80.2, 1.6, 1.1 and 1.1 for NH3,H2O,(CH3)2CO and C2H5OH , respectively. Also, density functional theory (DFT) calculations were performed to understand the charge transfer and electronic property change during adsorption of molecules over ZnO NW. The band of the Zn 3d state was altered after adsorption and no significant changes were observed in the O 2p state. Higher binding energy (14.6 eV) with significant charge transfer ( 0.04|e| ) was observed in the ammonia-adsorbed ZnO NW. On comparing response obtained through experimental and computational studies, almost a similar trend of response was observed except for the H2O – ZnO system. This was due to lack of dispersion interaction and steric effect influence in the DFT calculation with the chosen computational methods.
BibTeX:
@article{Anasthasiya2018,
   title = {Adsorption property of volatile molecules on ZnO nanowires: computational and experimental approach},
   author = {Anasthasiya, A. Nancy Anna and Ramya, S. and Balamurugan, D. and Rai, P. K. and Jeyaprakash, B. G.},
  
   journal = {Bulletin of Materials Science},
  
   publisher = {Indian Academy of Sciences},
   volume = {41},
   number = {4},
   pages = {1--7},
   year = {2018},
   keywords = {ATK,ZnO,ammonia,band structure,density of states,interaction},
  
   doi = {10.1007/s12034-017-1538-2},
  
}
Madhuchhanda Brahma, Arnab Kabiraj, Dipankar Saha & Santanu Mahapatra, Scalability assessment of Group-IV mono-chalcogenide based tunnel FET, Scientific Reports, Vol. 8(1), pp. 5993 (2018)
Abstract    BibTeX    DOI: 10.1038/s41598-018-24209-1   
Abstract: Selection of appropriate channel material is the key to design high performance tunnel field effect transistor (TFET), which promises to outperform the conventional metal oxide semiconductor field effect transistor (MOSFET) in ultra-low energy switching applications. Recently discovered atomically thin GeSe, a group IV mono-chalcogenide, can be a potential candidate owing to its direct electronic band gap and low carrier effective mass. In this work we employ ballistic quantum transport model to assess the intrinsic performance limit of monolayer GeSe-TFET. We first study the electronic band structure by regular and hybrid density functional theory and develop two band k textperiodcentered p hamiltonian for the material. We find that the complex band wraps itself within the conduction band and valence band edges and thus signifies efficient band to band tunneling mechanism. We then use the k textperiodcentered p hamiltonian to calculate self-consistent solution of the transport equations within the non-equilibrium Green's function formalism and the Poisson's equation based electrostatic potential. Keeping the OFF-current fixed at 10 pA/μm we investigate different static and dynamic performance metrics (ON current, energy and delay) under three different constant-field scaling rules: 40, 30 and 20 nm/V. Our study shows that monolayer GeSe-TFET is scalable till 8 nm while preserving ON/OFF current ratio higher than 104.
BibTeX:
@article{Brahma2018,
   title = {Scalability assessment of Group-IV mono-chalcogenide based tunnel FET},
   author = {Brahma, Madhuchhanda and Kabiraj, Arnab and Saha, Dipankar and Mahapatra, Santanu},
  
   journal = {Scientific Reports},
  
   publisher = {Springer US},
   volume = {8},
   number = {1},
   pages = {5993},
   year = {2018},
   keywords = {ATK,area:2dmat,area:edevices,country:India,module:Quantum,user:academic},
  
   doi = {10.1038/s41598-018-24209-1},
  
}
Serkan Caliskan, Spin resolved electronic transport through N@C 20 fullerene molecule between Au electrodes: A first principles study, Physica E: Low-dimensional Systems and Nanostructures, Vol. 99 pp. 43--50 (2018)
Abstract    BibTeX    DOI: 10.1016/j.physe.2018.01.016   
Abstract: Using first principles study, through Density Functional Theory combined with Non Equilibrium Green's Function Formalism, electronic properties of endohedral N@C20 fullerene molecule joining Au electrodes (Au-N@C20) was addressed in the presence of spin property. The electronic transport behavior across the Au-N@C20 molecular junction was investigated by spin resolved transmission, density of states, molecular orbitals, differential conductance and current-voltage (I-V) characteristics. Spin asymmetric variation was clearly observed in the results due to single N atom encapsulated in the C20 fullerene cage, where the N atom played an essential role in the electronic behavior of Au-N@C20. This N@C20 based molecular bridge, exhibiting a spin dependent I-V variation, revealed a metallic behavior within the bias range from −1 V to 1 V. The induced magnetic moment, spin polarization and other relevant quantities associated with the spin resolved transport were elucidated.
BibTeX:
@article{Caliskan2018,
   title = {Spin resolved electronic transport through N@C 20 fullerene molecule between Au electrodes: A first principles study},
   author = {Caliskan, Serkan},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
  
   volume = {99},
  
   pages = {43--50},
   year = {2018},
   keywords = {ATK,Endohedral fullerene,First principles,Molecular device,area:molecular electronics,area:spintrontronics,country:USA,module:NEGF,spin dependent transport,user:academic},
  
   doi = {10.1016/j.physe.2018.01.016},
  
}
K. Pyrchla R. Bogdanowicz B. Dec, Ab-initio study of electrical and optical properties of allylamine, PHOTONICS LETTERS OF POLAND, Vol. 10 pp. 94--96 (2018)
Abstract    BibTeX    DOI: 10.4302/plp.v10i3.847   
Abstract: The Density functional theory is one of the most promising methodologies in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate the electrical and optical properties of allylamine (2-propen 1-amine) in terms of accuracy and speed of calculations obtained by selection of the DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. The comparison of density of states between the molecule and the bulk configuration shows great agreement between them, therefore we calculated the refractive index which showed even better agreement with experimental data. Density functional theory (DFT) [1] is an attractive tool for predicting materials properties and comparing that data with experimental results. It achieves satisfactory agreement to the various experiments, which brings this method as one of most interesting in the scientific community. DFT is also is cost effective and enables to calculate larger and more complex structures over the last period. It is popular for being quantum scale simulation method revealing the electronic properties of semiconducting materials. In principle, DFT describes the Pauli phenomena in the multi-electron system by approximating exchange-correlation potentials. Overall, the most actual approach engages General Gradient Approximation (GGA) with density functional described by Perdew, Burke, and Ernzerhof (PBE) [2]. The Linear Combination of Atomic Orbitals (LCAO) [3] technique with exchange and correlation within Kohn-Sham DFT formalism was here particularly used. The GGA with PBE density functional were jointly utilized to acquire relaxed structure of allylamine. For electrical and optical properties we use GGA-1/2 with PBE method in order to obtain self-correction of DFT self-interaction error. This method defines atomic self-energy potential in a way that cancels electron-hole self-interaction energy. It has been found to greatly improve bandgaps for a wide range of semiconductors and isolators [4]. We have also used Optimized Norm-Conserving Vanderbilt (SG15) pseudo-potentials [5].
BibTeX:
@article{B.DecK.Pyrchla2018,
   title = {Ab-initio study of electrical and optical properties of allylamine},
   author = {B. Dec, K. Pyrchla, R. Bogdanowicz},
  
   journal = {PHOTONICS LETTERS OF POLAND},
  
  
   volume = {10},
  
   pages = {94--96},
   year = {2018},
  
  
   doi = {10.4302/plp.v10i3.847},
  
}
Shuo Deng, Lijie Li & Min Li, Stability of direct band gap under mechanical strains for monolayer MoS 2 , MoSe 2 , WS 2 and WSe 2, Physica E: Low-dimensional Systems and Nanostructures, Vol. 101 pp. 44--49 (2018)
Abstract    BibTeX    DOI: 10.1016/j.physe.2018.03.016   
Abstract: Single layer transition-metal dichalcogenides materials (MoS2, MoSe2, WS2 and WSe2) are investigated using the first-principles method with the emphasis on their responses to mechanical strains. All these materials display the direct band gap under a certain range of strains from compressive to tensile (stable range). We have found that this stable range is different for these materials. Through studying on their mechanical properties again using the first-principles approach, it is unveiled that this stable strain range is determined by the Young's modulus. More analysis on strains induced electronic band gap properties have also been conducted.
BibTeX:
@article{Deng2018,
   title = {Stability of direct band gap under mechanical strains for monolayer MoS 2 , MoSe 2 , WS 2 and WSe 2},
   author = {Deng, Shuo and Li, Lijie and Li, Min},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
  
   volume = {101},
  
   pages = {44--49},
   year = {2018},
   keywords = {2D materials,ATK,Direct band gap,Elastic properties,First principles,area:2dmat,country:China,country:United Kingdom,module:Quantum,user:academic},
  
   doi = {10.1016/j.physe.2018.03.016},
  
}
Shuo Deng, Yan Zhang & Lijie Li, Strain magnitude and direction effect on the energy band structure of hexagonal and orthorhombic monolayer MoS2, IEEE Transactions on Nanotechnology, Vol. 17(3), pp. 419--423 (2018)
Abstract    BibTeX    DOI: 10.1109/TNANO.2018.2805770   
Abstract: We report changes of the band structure of hexagonal and orthorhombic cells of the monolayer molybdenum disulfide (MoS2) subject to various magnitude and direction of the mechanical strains based on the first principle method. The conduction band minimum (CBM) of this two-dimensional (2D) material has been calculated to establish the relation with both the magnitude and direction of the strains. It is found that the CBM at Γ point of the hexagonal cell decreases in a slight concave shape for the tensile strain, and a convex shape for the compressive strain. For the orthorhombic cell, we demonstrate that the effect is almost independent on the direction of the applied tensile strain. However, there is a strong directional dependence for compressive strain.
BibTeX:
@article{Deng2018a,
   title = {Strain magnitude and direction effect on the energy band structure of hexagonal and orthorhombic monolayer MoS2},
   author = {Deng, Shuo and Zhang, Yan and Li, Lijie},
  
   journal = {IEEE Transactions on Nanotechnology},
  
  
   volume = {17},
   number = {3},
   pages = {419--423},
   year = {2018},
   keywords = {ATK,Band structure,Lattices,MoS 2,MoS2,Molybdenum,Orbits,Photonic band gap,Sulfur,Tensile strain,ab initio calculations,compressive strain,conduction band minimum,conduction bands,country:China,country:United Kingdom,deformation,energy band structure,first principle method,hexagonal monolayer,mechanical strain,molybdenum compounds,orthorhombic monolayer,semiconductor materials,tensile strain,user:academic,Γ point},
  
   doi = {10.1109/TNANO.2018.2805770},
  
}
Debarati Dey & Debashis De, A first principle approach toward circuit level modeling of electrically doped gated diode from single wall thymine nanotube-like structure, Microsystem Technologies, Vol. 24(7), pp. 3107--3121 (2018)
Abstract    BibTeX    DOI: 10.1007/s00542-018-3831-4   
Abstract: This article presents a circuit level representation from gated diode which is developed from Thymine single wall nanotube-like structure using density functional theory and non-equilibrium Green's function. Electrical doping process has been introduced to form the p and n region of this gated diode. This p–n junction diode is originated from the single wall Thymine bio-molecular nanotube-like structure. The atomically thin three-dimensional diode that can be realized from a single wall Thymine nanotube-like structure with optimum process step in 300 K. The operating frequency of this device is 1000 THz. The quantum-ballistic carrier transmission is analyzed using molecular projected self-consistent Hamiltonian and Hilbert space spanned basis functions quantum simulation process which ensures that this device acts as a diode and also shows strong non-linear current–voltage characteristics. Due to electrical doping process, no impurity or dopants are added externally to form p and n junction of the gated diode. A metallic gate has been incorporated to this theoretical model to vary the channel current of the diode. By varying the potential at the p and n side of the gated diode, the doping concentration can be varied. The 3.75 nm long and 1.42 nm wide Thymine single wall nanotube-like structure gated diode shows maximum 99.3 µA current at + 1 V applied bias voltage. This diode is used to implement the basic logic gates like AND, OR and NOR gate. First principle results and the available experimental results are therefore validated using atomistic simulation of the test bed molecules. These results suggested that this bio-molecular nano diode is capable for circuit level realization like implementation of logic gates and logic circuits, in high operating frequency oscillator, switches, memory devices etc. This theoretical study is an approach to implement circuit level modeling of molecules.
BibTeX:
@article{Dey2018,
   title = {A first principle approach toward circuit level modeling of electrically doped gated diode from single wall thymine nanotube-like structure},
   author = {Dey, Debarati and De, Debashis},
  
   journal = {Microsystem Technologies},
  
  
   volume = {24},
   number = {7},
   pages = {3107--3121},
   year = {2018},
   keywords = {ATK,area:nanotubes,country:Australia,country:India,module:NanoLab,user:academic},
  
   doi = {10.1007/s00542-018-3831-4},
  
}
Valentin Diez-Cabanes, Sandra Rodriguez Gonzalez, Silvio Osella, David Cornil, Colin Van Dyck & Jérôme Cornil, Energy Level Alignment at Interfaces Between Au (111) and Thiolated Oligophenylenes of Increasing Chain Size: Theoretical Evidence of Pinning Effects, Advanced Theory and Simulations, Vol. 1(3), pp. 1700020 (2018)
Abstract    BibTeX    DOI: 10.1002/adts.201700020   
Abstract: We present a detailed theoretical characterization of the energetic alignment between the HOMO level of a series of thiolated oligophenylenes of increasing chain size, and the Fermi level of gold electrodes, using density functional theory (DFT) calculations for molecular self‐assembled monolayers (SAMs) chemisorbed on an Au (111) surface, and the nonequilibrium Green's function (NEGF) formalism coupled to DFT for single molecule junctions. The additional role of the dynamic electronic polarization effects neglected in standard DFT calculations is also discussed. Interestingly, whereas the HOMO energy varies significantly among the unsubstituted oligomers in the gas phase, their alignment with respect to the Fermi level of the electrode is almost insensitive to chain size upon chemisorption, thus pointing to a strong pinning effect. The energy at which the HOMO is pinned strongly depends on the degree of interfacial hybridization, and hence on the contact geometry, as well as on the degree of surface coverage although a different mechanism enters into play.
BibTeX:
@article{Diez-Cabanes2018,
   title = {Energy Level Alignment at Interfaces Between Au (111) and Thiolated Oligophenylenes of Increasing Chain Size: Theoretical Evidence of Pinning Effects},
   author = {Diez-Cabanes, Valentin and Gonzalez, Sandra Rodriguez and Osella, Silvio and Cornil, David and Van Dyck, Colin and Cornil, Jérôme},
  
   journal = {Advanced Theory and Simulations},
  
  
   volume = {1},
   number = {3},
   pages = {1700020},
   year = {2018},
   keywords = {ATK,area:molecular electronics,country:Belgium,density functional theory,module:NEGF,pinning effect,self‐assembled monolayers,single molecule junctions,user:academic},
  
   doi = {10.1002/adts.201700020},
  
}
Zhipeng Dong, Xi Cao, Tong Wu & Jing Guo, Tunneling current in HfO 2 and Hf 0.5 Zr 0.5 O 2 -based ferroelectric tunnel junction, Journal of Applied Physics, Vol. 123(9), pp. 094501 (2018)
Abstract    BibTeX    DOI: 10.1063/1.5016823   
Abstract: Ferroelectric tunnel junctions (FTJs) have been intensively explored for future low power data storage and information processing applications. Among various ferroelectric (FE) materials studied, HfO2 and H0.5Zr0.5O2 (HZO) have the advantage of CMOS process compatibility. The validity of the simple effective mass approximation, for describing the tunneling process in these materials, is examined by computing the complex band structure from ab initio simulations. The results show that the simple effective mass approximation is insufficient to describe the tunneling current in HfO2 and HZO materials, and quantitative accurate descriptions of the complex band structures are indispensable for calculation of the tunneling current. A compact k ⋅ p Hamiltonian is parameterized to and validated by ab initio complex band structures, which provides a method for efficiently and accurately computing the tunneling current in HfO2 and HZO. The device characteristics of a metal/FE/metal structure and a metal/FE/semiconductor (M-F-S) structure are investigated by using the non-equilibrium Green's function formalism with the parameterized effective Hamiltonian. The result shows that the M-F-S structure offers a larger resistance window due to an extra barrier in the semiconductor region at off-state. A FTJ utilizing M-F-S structure is beneficial for memory design.
BibTeX:
@article{Dong2018a,
   title = {Tunneling current in HfO 2 and Hf 0.5 Zr 0.5 O 2 -based ferroelectric tunnel junction},
   author = {Dong, Zhipeng and Cao, Xi and Wu, Tong and Guo, Jing},
  
   journal = {Journal of Applied Physics},
  
  
   volume = {123},
   number = {9},
   pages = {094501},
   year = {2018},
   keywords = {ATK,Band structure,Data storage and retrieval,Ferroelectric materials,Semiconductors,Thin films,Tunnel junctions,Wave propagation,area:edevices,country:USA,module:Quantum,user:academic,user:industrial},
  
   doi = {10.1063/1.5016823},
  
}
Zhipeng Dong & Jing Guo, On Low-Resistance Contacts to 2-D MoTe₂ by Crystalline Phase Junctions, IEEE Transactions on Electron Devices, Vol. 65(4), pp. 1583--1588 (2018)
Abstract    BibTeX    DOI: 10.1109/TED.2018.2801125   
Abstract: Low contact resistance to 2-D semiconductor materials plays a critical role on their device applications. It has been experimentally demonstrated recently that the crystalline phase homojunctions between the 1T' metallic and 2H semiconducting phases of 2-D transition metal dichacolgenide (TMDC) materials can be formed by a variety of fabrication techniques. A multiscale simulation approach that integrates atomistic ab initio simulations with quantum transport calculations based on the nonequilibrium Green's function formalism is used to examine the contact properties of the crystalline phase junctions of monolayer MoTe2. It is shown that the following mechanisms can contribute to the low contact resistance of crystalline phase metal–semiconductor junctions of 2-D materials. First, the electric field is significantly enhanced at the 2-D phase junction interface due to the extremely thin body, which results in a thin Schottky barrier. Second, the coupling of electron wave functions cross the 1T'-2H junction interface is strong. Third, different from 3-D bulk metal–semiconductor junctions, metal-induced band gap states (MIGS) do not pin the Fermi level in the 2-D material junctions due to low dimensionality of the MIGS charge. The results provide insights into the possibility and limits of achieving low-contact-resistance contacts to 2-D TMDC semiconductors by using crystalline phase metal–semiconductor junctions.
BibTeX:
@article{Dong2018,
   title = {On Low-Resistance Contacts to 2-D MoTe₂ by Crystalline Phase Junctions},
   author = {Dong, Zhipeng and Guo, Jing},
  
   journal = {IEEE Transactions on Electron Devices},
  
  
   volume = {65},
   number = {4},
   pages = {1583--1588},
   year = {2018},
   keywords = {1T metallic semiconducting phase,2-D TMDC semiconductors,2-D material,2H semiconducting phase junction interface,3-D bulk metal-semiconductor junctions,ATK,Contact resistance,Fermi level,Green's function methods,Junctions,Logic gates,MIGS charge density,Mathematical model,Metals,MoTe2,Photonic band gap,Schottky barrier,Schottky barriers,ab initio calculations,area:2dmat,area:interfaces,atomistic ab initio simulations,contact resistance,country:USA,crystalline phase homojunctions,crystalline phase junction,crystalline phase metal-semiconductor junctions,electron wave functions,energy gap,low-contact-resistance contacts,metal-induced band gap states,metal-induced band gap states (MIGS),module:NEGF,molybdenum compounds,monolayer,monolayer transition metal dichalcogenide (TMDC),monolayers,nonequilibrium Green's function,quantum transport calculations,semiconductor junctions,semiconductor materials,user:academic},
  
   doi = {10.1109/TED.2018.2801125},
  
}
Mamikon Gulian, Gurgen Melkonyan & Sakthisundar Kasthurirengan, An ab-initio framework for discovering high-temperature superconductors, Quantum Studies: Mathematics and Foundations, Vol. 5(1), pp. 89--101 (2018)
Abstract    BibTeX    DOI: 10.1007/s40509-017-0125-y   
Abstract: The role of the dielectric function in superconductivity has been extensively discussed. It has been suggested that negative values of the dielectric function can serve as a mechanism of superconductivity, and that the critical temperature Tc can be directly expressed in terms of the dielectric function. We survey the possibility of implementing this theory using ab-initio density functional theory (DFT) and time-dependent density functional theory (TDDFT) codes. Success will allow the prediction and study of novel superconductors to be performed efficiently on computers, revolutionizing the search for room-temperature superconductivity. Bulk aluminum is studied to test and illustrate the various components of the implementation, and to compare with previous predictions. We show the first ab-initio computation of the dielectric function of bulk aluminum, which matches to very high accuracy with experiment. However, we also see that for full implementation of the proposed methodology, further work is required, which we believe is within reach. In the spirit of engineering new materials with these tools, we also explore decorated carbon nanotubes as potential realizations of Little's model.
BibTeX:
@article{Gulian2018,
   title = {An ab-initio framework for discovering high-temperature superconductors},
   author = {Gulian, Mamikon and Melkonyan, Gurgen and Kasthurirengan, Sakthisundar},
  
   journal = {Quantum Studies: Mathematics and Foundations},
  
   publisher = {Springer International Publishing},
   volume = {5},
   number = {1},
   pages = {89--101},
   year = {2018},
   keywords = {ATK,Ab-initio,Density fun,Dielectric,Superconductivity,ab-initio,density functional theory,dielectric,functional theory,nanotube,superconductivity,time-dependent density},
  
   doi = {10.1007/s40509-017-0125-y},
  
}
Yandong Guo, Hui-Feng Liu, Hong-Li Zeng, Xiaohong Yan & Xiao-Chen Song, Edge defect switched dual spin filter in zigzag hexagonal boron nitride nanoribbons, Physical Chemistry Chemical Physics, Vol. 20(14), pp. 9241--9247 (2018)
Abstract    BibTeX    DOI: 10.1039/C7CP08337H   
Abstract: Unlike graphene nanoribbons, zigzag monolayer hexagonal boron nitride nanoribbons (ZBNNRs) possess two distinct edges (B and N edges). Using first-principles calculations, we investigate the spin-dependent electronic transport of ZBNNRs with edge defects. It is found that the defects could make the system operate as a dual spin filter, where the direction of spin polarization is switched by the defect. Further analysis shows that the transmission eigenchannels for the opposite spins reside spatially separated on opposite edges. The defect on one edge could suppress the transmission for only one spin component, but preserve that for the other spin, resulting in a dual spin filter effect. This effect is found to be unaffected by the width of the ribbon and the length of the defect. Moreover, by constructing defects on both edges, the system exhibits two transmission peaks with opposite spins residing discretely on both sides of the Fermi level, suggesting that an electrically controlled dual spin filter based on ZBNNRs is also realizable. As controllable defects have been experimentally fabricated on monolayer boron nitride [T. Pham, A. L. Gibb, Z. Li, S. M. Gilbert, C. Song, S. G. Louie and A. Zettl, Nano Lett., 2016, 16, 7142–7147], our results may shed light on the development of B/N-based spintronic devices.
BibTeX:
@article{Guo2018,
   title = {Edge defect switched dual spin filter in zigzag hexagonal boron nitride nanoribbons},
   author = {Guo, Yandong and Liu, Hui-Feng and Zeng, Hong-Li and Yan, Xiaohong and Song, Xiao-Chen},
  
   journal = {Physical Chemistry Chemical Physics},
  
  
   volume = {20},
   number = {14},
   pages = {9241--9247},
   year = {2018},
   keywords = {ATK,area:graphene,area:spintrontronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1039/C7CP08337H},
  
}
Xiaoxiao Han, Jingjuan Yang, Peipei Yuan, Baoan Bian, Haifeng Shi & Yuqiang Ding, Spin-dependent transport in a multifunctional spintronic device with graphene nanoribbon electrodes, Journal of Computational Electronics, Vol. 17(2), pp. 604--612 (2018)
Abstract    BibTeX    DOI: 10.1007/s10825-018-1148-2   
Abstract: We investigated the spin-dependent transport properties of a molecular device consisting of a phenanthrene molecule anchored via two carbon atoms to zigzag graphene nanoribbon electrodes, using density functional theory combined with the nonequilibrium Green's function method. The results of the calculations show that the device exhibits perfect spin filtering and negative differential resistance effect in both parallel and antiparallel configuration, and perfect dual spin filtering and large spin rectification in antiparallel configuration. In addition, we changed the direction of the phenanthrene plane to be perpendicular to the two electrode planes, enabling molecular switching. The proposed structure combines interesting properties that enable its use in multifunctional nanoelectronic devices.
BibTeX:
@article{Han2018,
   title = {Spin-dependent transport in a multifunctional spintronic device with graphene nanoribbon electrodes},
   author = {Han, Xiaoxiao and Yang, Jingjuan and Yuan, Peipei and Bian, Baoan and Shi, Haifeng and Ding, Yuqiang},
  
   journal = {Journal of Computational Electronics},
  
  
   volume = {17},
   number = {2},
   pages = {604--612},
   year = {2018},
   keywords = {ATK,Graphene nanoribbon,Molecular device,Spin transport,area:graphene,area:molecular electronics,area:spintrontronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1007/s10825-018-1148-2},
  
}
Vahideh Khadem Hosseini, Mohammad Taghi Ahmadi, Saeid Afrang & Razali Ismail, Analysis and Simulation of Coulomb Blockade and Coulomb Diamonds in Fullerene Single Electron Transistors, Journal of Nanoelectronics and Optoelectronics, Vol. 13(1), pp. 138--143 (2018)
Abstract    BibTeX    DOI: 10.1166/jno.2018.2211   
Abstract: The single electron transistor (SET) operates with coulomb blockade phenomena which stops single electron transfer therefore prevents current flow via coulomb barriers in nano scale regime. Coulomb blockade regions are similar to diamond—like regions in SET stability diagram named as coulomb diamonds. Island material has effective role on coulomb diamonds size and coulomb blockade range, so its effect is investigated in this research. SET gold electrodes are designed by Atomistix ToolKit software and then single island SET is simulated by different fullerene molecules. Their V g–V ds characteristics are plotted and compared with together; therefore comparison study indicates that bigger fullerene molecules have less coulomb diamonds area and smaller coulomb blockade range, but C60 and C70 SETs are exempt from this rule which can be explained by quantum degeneracy in the form of lowest unoccupied molecular orbital (LUMOs) that leads to the high electron affinity in C60 and C70 islands. As a result material and diameter of island can tune coulomb blockade range and also coulomb diamonds area in SET.
BibTeX:
@article{Hosseini2018,
   title = {Analysis and Simulation of Coulomb Blockade and Coulomb Diamonds in Fullerene Single Electron Transistors},
   author = {Hosseini, Vahideh Khadem and Ahmadi, Mohammad Taghi and Afrang, Saeid and Ismail, Razali},
  
   journal = {Journal of Nanoelectronics and Optoelectronics},
  
  
   volume = {13},
   number = {1},
   pages = {138--143},
   year = {2018},
   keywords = {ATK,COULOMB BLOCKADE,COULOMB DIAMONDS,FULLERENE MOLECULES,ISLAND MATERIAL,NANO SCALE,SINGLE ELECTRON TRANSISTOR,area:SET,country:Malaysia,module:Quantum,user:academic},
  
   doi = {10.1166/jno.2018.2211},
  
}
Wei Hu, Qinghua Zhou, Yan Liang, Wenhua Liu, Tao Wang & Haiqing Wan, First-principles study on electron transport properties of carbon–silicon mixed chains, Modern Physics Letters B, Vol. 32(08), pp. 1850025 (2018)
Abstract    BibTeX    DOI: 10.1142/S0217984918500252    URL: https://www.worldscientific.com/doi/abs/10.1142/S0217984918500252   
Abstract: In this paper, the transport properties of carbon–silicon mixed chains are studied by using the first-principles. We studied five atomic chain models. In these studies, we found that the equilibrium conductances of atomic chains appear to oscillate, the maximum conductance and the minimum conductance are more than twice the difference. Their I–V curves are linear and show the behavior of metal resistance, M5 system and M2 system current ratio is the largest in 0.9 V, which is 3.3, showing a good molecular switch behavior. In the case of bias, while the bias voltage increases, the transmission peaks move from the Fermi level. The resonance transmission peak height is reduced near the Fermi level. In the higher energy range, a large resonance transmission peak reappears, there is still no energy cut-off range.
BibTeX:
@article{Hu2018,
   title = {First-principles study on electron transport properties of carbon–silicon mixed chains},
   author = {Hu, Wei and Zhou, Qinghua and Liang, Yan and Liu, Wenhua and Wang, Tao and Wan, Haiqing},
  
   journal = {Modern Physics Letters B},
  
  
   volume = {32},
   number = {08},
   pages = {1850025},
   year = {2018},
   keywords = {I–V curves,Nano technology,equilibrium conductance,resonance transmission peak},
  
   doi = {10.1142/S0217984918500252},
   url = {https://www.worldscientific.com/doi/abs/10.1142/S0217984918500252},
}
Y.I. Jhon, M. Seo & Y.M. Jhon, First-principles study of a MXene terahertz detector, Nanoscale, Vol. 10(1), pp. 69--75 (2018)
Abstract    BibTeX    DOI: 10.1039/C7NR05351G   
Abstract: 2D transition metal carbides, nitrides, and carbonitrides called MXenes have attracted increasing attention due to their outstanding properties in many fields. By performing systematic density functional theory calculations, here we show that MXenes can serve as excellent terahertz detecting materials. Giant optical absorption and extinction coefficients are observed in the terahertz range in the most popular MXene, namely, Ti3C2, which is regardless of the stacking degree. Various other optical properties have been investigated as well in the terahertz range for in-depth understanding of its optical response. We find that the thermoelectric figure of merit (ZT) of stacked Ti3C2 flakes is comparable to that of carbon nanotube films. Based on excellent terahertz absorption and decent thermoelectric efficiency in MXenes, we finally suggest the promise of MXenes in terahertz detection applications, which includes terahertz bolometers and photothermoelectric detectors. Possible ZT improvements are discussed in large-scale MXene flake films and/or MXene–polymer composite films.
BibTeX:
@article{Jhon2018,
   title = {First-principles study of a MXene terahertz detector},
   author = {Jhon, Y. I. and Seo, M. and Jhon, Y. M.},
  
   journal = {Nanoscale},
  
  
   volume = {10},
   number = {1},
   pages = {69--75},
   year = {2018},
   keywords = {ATK,area:thermo,country:South Korea,module:NEGF,user:academic},
  
   doi = {10.1039/C7NR05351G},
  
}
C. Preferencial Kala & D. John Thiruvadigal, First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior, Journal of Computational Electronics, (2018)
Abstract    BibTeX    DOI: 10.1007/s10825-018-1130-z   
Abstract: The feasibility of using an azulene molecule as a molecular rectifier with different electrode materials, viz. gold (Au), silver (Ag), and copper (Cu), was investigated using density functional theory (DFT) and the nonequilibrium Green's function (NEGF) method. It was found that the azulene-like molecule exhibited high conductance and bias-dependent rectification effect. The dipole moment was increased due to the charge effect in the azulene molecular junction, based on charge transfer from the seven- to five-membered ring, giving the system stability and forming a dipole. It was also observed that the azulene–Au molecular junction showed higher rectification ratio than those with Ag or Cu, due to high coupling strength between the molecule and electrodes. Thus, Au electrodes are suggested as a good potential candidate for use in azulene-based highly conductive unimolecular rectifiers operating in lower bias region.
BibTeX:
@article{Kala2018,
   title = {First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior},
   author = {Kala, C. Preferencial and Thiruvadigal, D. John},
  
   journal = {Journal of Computational Electronics},
  
  
  
  
  
   year = {2018},
   keywords = {Density functional theory (DFT),Molecular electronics,Nonequilibrium Green's function (NEGF),Quantum transport,country:India,module: NEGF,user:academic},
  
   doi = {10.1007/s10825-018-1130-z},
  
}
Rupendeep Kaur, Sukhleen Bindra Narang & Deep Kamal Kaur Randhawa, Investigating the influence of electrode Miller indices alteration on electronic transport in thiophene-based molecular junctions, Journal of Molecular Modeling, Vol. 24(3), pp. 63 (2018)
Abstract    BibTeX    DOI: 10.1007/s00894-018-3615-x    URL: http://link.springer.com/10.1007/s00894-018-3615-x   
Abstract: Electrical charge transport through thiophene-dithiol-based molecular wires attached to gold electrodes with three different types of crystallographic orientations (textless1,1,1textgreater, textless1,1,0 textgreater and textless1,0,1 textgreater) was investigated. Electron transport in the systems under consideration was evaluated systematically by analyzing current values, transmission spectrum, projected device density of states and zero bias orbital analysis utilizing density functional theory in conjunction with non-equilibrium Green's function. Investigations proved that tuning of conductance in nano-molecular junctions is possible through different electrode orientations. As the HOMO–LUMO gap in the textless1,1,0 textgreater oriented thiophene dithiol junction is drastically less than that of the other configurations under consideration, the textless1,1,0 textgreater configuration exhibited superior constructive conductance in comparison to other junction orientations. This provided us with ideas for designing pioneering hetero-cyclic nano-scale electronics devices. Also, textless1,1,0 textgreater has been found to show negative differential conductance behavior above +2.6 V and below −2.6 V, and hence has potential applications in oscillating and switching circuits.
BibTeX:
@article{Kaur2018,
   title = {Investigating the influence of electrode Miller indices alteration on electronic transport in thiophene-based molecular junctions},
   author = {Kaur, Rupendeep and Narang, Sukhleen Bindra and Randhawa, Deep Kamal Kaur},
  
   journal = {Journal of Molecular Modeling},
  
  
   volume = {24},
   number = {3},
   pages = {63},
   year = {2018},
   keywords = {Aromatic molecular rings,Nanoscale,Nanostructure,Strength,area:molecular electronics,country:india,module:NEGF,negative differential resistance,user:academic},
  
   doi = {10.1007/s00894-018-3615-x},
   url = {http://link.springer.com/10.1007/s00894-018-3615-x},
}
Sayantanu Koley & Swapan Chakrabarti, Large Negative Differential Resistance and Rectification from a Donor-σ-Acceptor Molecule in the Presence of Dissimilar Electrodes, Chemistry - A European Journal, Vol. 24(22), pp. 5876--5882 (2018)
Abstract    BibTeX    DOI: 10.1002/chem.201705683    URL: http://doi.wiley.com/10.1002/chem.201705683   
Abstract: We propose a multifunctional spin quantum device by sandwiching 11‐mercaptoundeca‐2,4,8,10‐tetraenenitrile, a donor‐σ‐acceptor molecule between gold and iron electrode. The device can act as a spin rectifier at lower bias and also exhibits negative differential resistance (NDR) after attaining the bias 1.3V. The rectification feature is quite prominent in the up spin channel with appreciable rectification ratio of 68 while the NDR indicator, that means, the peak to valley ratio (˜10) of the current‐voltage characteristics after 1.3V is also quite significant. To understand the origin of this in‐silico observation, we have performed non‐equilibrium green's function based density functional theory calculation. Our analyses reveal that both the properties are originating from the bias independent energy offset between the frontier orbitals and the electrode Fermi levels, popularly known as Fermi level pinning. More precisely, the rectification comes from the Fermi Level pinning of the HOMO and LUMO with the gold and iron electrode, respectively while the Fermi level pinning forces a HOMO‐LUMO cross‐over that helps explain the origin of the NDR.
BibTeX:
@article{Koley2018,
   title = {Large Negative Differential Resistance and Rectification from a Donor-σ-Acceptor Molecule in the Presence of Dissimilar Electrodes},
   author = {Koley, Sayantanu and Chakrabarti, Swapan},
  
   journal = {Chemistry - A European Journal},
  
  
   volume = {24},
   number = {22},
   pages = {5876--5882},
   year = {2018},
  
  
   doi = {10.1002/chem.201705683},
   url = {http://doi.wiley.com/10.1002/chem.201705683},
}
Chenliang Li, Guoxun Wu, Chaoying Wang, Decai Ma & Baolai Wang, Electronic and transport properties for Ti 3 C 2 O 2 under the influence of a vertical electric field and stacking number, Computational Materials Science, Vol. 147 pp. 186--193 (2018)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2018.02.018    URL: http://linkinghub.elsevier.com/retrieve/pii/S0927025618301010 https://linkinghub.elsevier.com/retrieve/pii/S0927025618301010   
Abstract: The effect of a vertical electric field on the structural, electronic, and transport properties of Ti3C2O2 with varying numbers of layers was systematically investigated by means of the first-principles method. This result demonstrated that the related properties of Ti3C2O2 could be effectively tuned by the stacking number and the vertical electric field. When the vertical electric field increased to 2 V/Å, the energy bands of the monolayer and multilayers of the Ti3C2O2 were separated obviously. However, the external vertical field could not open a band gap in the two dimensional Ti3C2O2. Its transmission coefficients and thermoelectric power factors increased linearly with the increase of the stacking number. It revealed that the trilayer Ti3C2 had the potential of being a thermoelectric material. The transport properties for a dual-gated Ti3C2O2 model were examined using non-equilibrium Green's functions. The results clearly confirmed that the vertical electric field could manipulate the transport properties of Ti3C2O2, and the corresponding mechanisms are also discussed in detail.
BibTeX:
@article{Li2018,
   title = {Electronic and transport properties for Ti 3 C 2 O 2 under the influence of a vertical electric field and stacking number},
   author = {Li, Chenliang and Wu, Guoxun and Wang, Chaoying and Ma, Decai and Wang, Baolai},
  
   journal = {Computational Materials Science},
  
  
   volume = {147},
  
   pages = {186--193},
   year = {2018},
   keywords = {Electronic transport,First-principles,Ti3C2O2,Two-dimensional material},
  
   doi = {10.1016/j.commatsci.2018.02.018},
   url = {http://linkinghub.elsevier.com/retrieve/pii/S0927025618301010 https://linkinghub.elsevier.com/retrieve/pii/S0927025618301010},
}
Jingzhen Li, Xiaotian Sun, Chengyong Xu, Xiuying Zhang, Yuanyuan Pan, Meng Ye, Zhigang Song, Ruge Quhe, Yangyang Wang, Han Zhang, Ying Guo, Jinbo Yang, Feng Pan & Jing Lu, Electrical contacts in monolayer blue phosphorene devices, Nano Research, Vol. 11(4), pp. 1834--1849 (2018)
Abstract    BibTeX    DOI: 10.1007/s12274-017-1801-2   
Abstract: Semiconducting monolayer (ML) blue phosphorene (BlueP) shares similar stability with ML black phosphorene (BP), and it has recently been grown on an Au surface. Potential ML BlueP devices often require direct contact with metal to enable the injection of carriers. Using ab initio electronic structure calculations and quantum transport simulations, for the first time, we perform a systematic study of the interfacial properties of ML BlueP in contact with metals spanning a wide work function range in a field effect transistor (FET) configuration. ML BlueP has undergone metallization owing to strong interaction with five metals. There is a strong Fermi level pinning (FLP) in the ML BlueP FETs due to the metal-induced gap states (MIGS) with a pinning factor of 0.42. ML BlueP forms n-type Schottky contact with Sc, Ag, and Pt electrodes with electron Schottky barrier heights (SBHs) of 0.22, 0.22, and 0.80 eV, respectively, and p-type Schottky contact with Au and Pd electrodes with hole SBHs of 0.61 and 0.79 eV, respectively. The MIGS are eliminated by inserting graphene between ML BlueP and the metal electrode, accompanied by a transition from a strong FLP to a weak FLP. Our study not only provides insight into the ML BlueP–metal interfaces, but also helps in the design of ML BlueP devices.
BibTeX:
@article{Li2018a,
   title = {Electrical contacts in monolayer blue phosphorene devices},
   author = {Li, Jingzhen and Sun, Xiaotian and Xu, Chengyong and Zhang, Xiuying and Pan, Yuanyuan and Ye, Meng and Song, Zhigang and Quhe, Ruge and Wang, Yangyang and Zhang, Han and Guo, Ying and Yang, Jinbo and Pan, Feng and Lu, Jing},
  
   journal = {Nano Research},
  
  
   volume = {11},
   number = {4},
   pages = {1834--1849},
   year = {2018},
   keywords = {ATK,cathodic protection,nanogenerator,polyaniline triboelectric,self-powered,wind-driven},
  
   doi = {10.1007/s12274-017-1801-2},
  
}
Yuqing Liu, Marco Santella, Zhiqiang Fan, Xintai Wang, Xiangwei Jiang, Mogens Brøndsted Nielsen, Kasper Nørgaard, Bo W. Laursen, Jingbo Li & Zhongming Wei, Diamine anchored molecular junctions of oligo(phenylene ethynylene) cruciform, Chinese Chemical Letters, Vol. 29(2), pp. 271--275 (2018)
Abstract    BibTeX    DOI: 10.1016/j.cclet.2017.08.034   
Abstract: Using diamine as anchoring group, the self-assembled monolayers (SAMs) based on oligo(phenylene-ethynylene)s (OPEs) and cruciform OPEs with an extended tetrathiafulvalene (TTF) (OPE3 and OPE3-TTF) were successfully formed on the Au substrate. The uniformity and stability of SAMs were confirmed through cyclic voltammetry (CV) and electrochemical reductive desorption. The investigation of transport properties of SAMs was achieved by conducting-probe atomic force microscopy (CP-AFM) with both Au and Pt tips. The results indicated that the conductance of OPE3-TTF was 17 and 46 times that of OPE3 for Au and Pt tips, respectively. Theoretical calculations are qualitatively consistent with the experimental results, suggesting that the diamine as anchoring group has a great potential in molecular electronics.
BibTeX:
@article{Liu2017a,
   title = {Diamine anchored molecular junctions of oligo(phenylene ethynylene) cruciform},
   author = {Liu, Yuqing and Santella, Marco and Fan, Zhiqiang and Wang, Xintai and Jiang, Xiangwei and Nielsen, Mogens Brøndsted and Nørgaard, Kasper and Laursen, Bo W. and Li, Jingbo and Wei, Zhongming},
  
   journal = {Chinese Chemical Letters},
  
  
   volume = {29},
   number = {2},
   pages = {271--275},
   year = {2018},
   keywords = {ATK,Cruciform,Diamine,Molecular electronics,Oligo(phenylene-ethynylene),Tetrathiafulvalene,area:molecular electronics,country:China,country:Denmark,module:NEGF,user:academic},
  
   doi = {10.1016/j.cclet.2017.08.034},
  
}
Sadegh Mehdi Aghaei, M.M. Monshi, I. Torres, S.M.J. Zeidi & I. Calizo, DFT study of adsorption behavior of NO, CO, NO 2 , and NH 3 molecules on graphene-like BC 3 : A search for highly sensitive molecular sensor, Applied Surface Science, Vol. 427 pp. 326--333 (2018)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2017.08.048   
Abstract: The adsorption behaviors of toxic gas molecules (NO, CO, NO2, and NH3) on the graphene-like boron carbide (BC3) are investigated using first-principle density functional theory. The graphene-like BC3 monolayer is a semiconductor with a band gap of 0.733 eV. It is discovered that all the above gas molecules are chemisorbed on the BC3 sheet while they retain their molecular forms. It is also revealed that the NO2 gas molecule could be dissociated into NO and O species through the adsorption process. The amounts of charge transfer upon adsorption of CO and NH3 gas molecules on the BC3 are found to be small. The band gap changes in BC3 as a result of interactions with CO and NH3 are only 4.63% and 16.7%, indicating that the BC3-based sensor has a low and moderate sensitivity to CO and NH3, respectively. Contrariwise, upon adsorption of NO or NO2 on the BC3, significant charges are transferred from the molecules to the BC3 sheet, causing a semiconductor-metal and semiconductor-p type semiconductor transition. Our study suggests that the BC3-based sensor has a high potential for NO and NO2 detection due to the significant conductance changes, moderate adsorption energy, and short recovery time. More excitingly, the BC3 is a likely catalyst for dissociation of the NO2 gas molecule.
BibTeX:
@article{MehdiAghaei2018a,
   title = {DFT study of adsorption behavior of NO, CO, NO 2 , and NH 3 molecules on graphene-like BC 3 : A search for highly sensitive molecular sensor},
   author = {Mehdi Aghaei, Sadegh and Monshi, M.M. and Torres, I. and Zeidi, S.M.J. and Calizo, I.},
  
   journal = {Applied Surface Science},
  
  
   volume = {427},
  
   pages = {326--333},
   year = {2018},
   keywords = {ATK,BC3,Boron carbide,Catalyst,DFT,Gas sensor,Graphene,area:graphene,area:sensors,country:USA,module:NEGF,user:academic},
  
   doi = {10.1016/j.apsusc.2017.08.048},
  
}
Bishnupad Mohanty, Mahdi Ghorbani-Asl, Silvan Kretschmer, Arnab Ghosh, Puspendu Guha, Subhendu K. Panda, Bijayalaxmi Jena, Arkady V. Krasheninnikov & Bikash Kumar Jena, MoS 2 Quantum Dots as Efficient Catalyst Materials for the Oxygen Evolution Reaction, ACS Catalysis, Vol. 8(3), pp. 1683--1689 (2018)
BibTeX    DOI: 10.1021/acscatal.7b03180   
BibTeX:
@article{Mohanty2018,
   title = {MoS 2 Quantum Dots as Efficient Catalyst Materials for the Oxygen Evolution Reaction},
   author = {Mohanty, Bishnupad and Ghorbani-Asl, Mahdi and Kretschmer, Silvan and Ghosh, Arnab and Guha, Puspendu and Panda, Subhendu K. and Jena, Bijayalaxmi and Krasheninnikov, Arkady V. and Jena, Bikash Kumar},
  
   journal = {ACS Catalysis},
  
  
   volume = {8},
   number = {3},
   pages = {1683--1689},
   year = {2018},
   keywords = {area:2dmat,country:Germany,user:academic},
  
   doi = {10.1021/acscatal.7b03180},
  
}
V. Nagarajan, A. Bhattacharyya & R. Chandiramouli, Adsorption of ammonia molecules and humidity on germanane nanosheet—A density functional study, Journal of Molecular Graphics and Modelling, Vol. 79 pp. 149--156 (2018)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2017.11.009   
Abstract: The structural stability and electronic properties of pristine and Ga substituted germanane nanosheet were investigated using the density functional theory technique. The stability of bare and Ga substituted germanane nanosheet is substantiated with formation energy. The energy band gap opens upon hydrogenation on germanene sheet, which is utilized as a sensor material for the detection of NH3 and H2O molecules. The interaction of ammonia and humidity on germanane nanosheet is explored using the projected density of states, Bader charge transfer, adsorption energy, average energy gap variation, energy gap and electron density. The interaction of H2O and NH3 gas molecules on germanane material is studied in atomistic level. The interaction of humidity on pristine germanane nanosheet and NH3 on Ga substituted germanane nanosheet is found to be more favorable. The findings recommend that germanane nanosheet can be utilized as a chemi-resistor for the detection of humidity and trace levels of ammonia gas in the environment.
BibTeX:
@article{Nagarajan2018,
   title = {Adsorption of ammonia molecules and humidity on germanane nanosheet—A density functional study},
   author = {Nagarajan, V. and Bhattacharyya, A. and Chandiramouli, R.},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
  
   volume = {79},
  
   pages = {149--156},
   year = {2018},
   keywords = {ATK,Adsorption,Ammonia,Germanane,Humidity,Nanosheet,Stability,area:2dmat,area:sensors,country:India,module:Quantum,user:academic},
  
   doi = {10.1016/j.jmgm.2017.11.009},
  
}
Ping Pan, Yangyang Hu, Guiling Zhang, Zhao-Di Yang & Xiao Cheng Zeng, Hybrid nanobud-array structures (C 24 ) n /MoS 2 and (C 24 V) n /MoS 2 : two-dimensional half metallic and ferromagnetic materials, Journal of Materials Chemistry C, Vol. 6(13), pp. 3373--3386 (2018)
Abstract    BibTeX    DOI: 10.1039/C8TC00021B    URL: http://xlink.rsc.org/?DOI=C8TC00021B   
Abstract: Two-dimensional (2D) hybrid nanobud-array structures, (C 24 ) n /MoS 2 and (C 24 V) n /MoS 2 , are designed by grafting (C 24 ) n or (C 24 V) n fullerene arrays onto the surface of 2D monolayer MoS 2 (ML-MoS 2 ).
BibTeX:
@article{Pan2018,
   title = {Hybrid nanobud-array structures (C 24 ) n /MoS 2 and (C 24 V) n /MoS 2 : two-dimensional half metallic and ferromagnetic materials},
   author = {Pan, Ping and Hu, Yangyang and Zhang, Guiling and Yang, Zhao-Di and Zeng, Xiao Cheng},
  
   journal = {Journal of Materials Chemistry C},
  
  
   volume = {6},
   number = {13},
   pages = {3373--3386},
   year = {2018},
  
  
   doi = {10.1039/C8TC00021B},
   url = {http://xlink.rsc.org/?DOI=C8TC00021B},
}
Sweta Parashar, Electron Transport in Dipyridazine and Dipyridimine Molecular Junctions: A First-Principles Investigation, Materials Research Express, (2018)
Abstract    BibTeX    DOI: 10.1088/2053-1591/aaafef   
Abstract: We present density functional theory-nonequilibrium Green's function method for electron transport of dipyridazine and dipyridimine molecular junctions with gold, copper and nickel electrodes. Our investigation reveals that the junctions formed with gold and copper electrodes bridging dipyridazine molecule through thiol anchoring group enhance current as compared to the junctions in which the molecule and electrode were coupled directly. Further, nickel electrode displays weak decrease of current with increase of voltage at about 1.2 V. The result is fully rationalized by means of the distribution of molecular orbitals as well as shift in molecular energy levels and HOMO-LUMO gap with applied bias voltage. Our findings are compared with theoretical and experimental results available for other molecular junctions. Present results predict potential avenues for changing the transport behavior by not only changing the electrodes, but also the position of nitrogen atom and type of anchoring-atom that connect molecule and electrodes, thus extending applications of dipyridazine and dipyridimine molecule in future integrated circuits
BibTeX:
@article{Parashar2018,
   title = {Electron Transport in Dipyridazine and Dipyridimine Molecular Junctions: A First-Principles Investigation},
   author = {Parashar, Sweta},
  
   journal = {Materials Research Express},
  
  
  
  
  
   year = {2018},
   keywords = {country:India,module: NEGF,user:academic},
  
   doi = {10.1088/2053-1591/aaafef},
  
}
Javad Safaei, Habib Ullah, Nurul Aida Mohamed, Mohamad Firdaus Mohamad Noh, Mohd Fairus Soh, Asif A. Tahir, Norasikin Ahmad Ludin, Mohd Adib Ibrahim, Wan Nor Roslam Wan Isahak & Mohd Asri Mat Teridi, Enhanced photoelectrochemical performance of Z-scheme g-C 3 N 4 /BiVO 4 photocatalyst, Applied Catalysis B: Environmental, Vol. 234 pp. 296--310 (2018)
Abstract    BibTeX    DOI: 10.1016/j.apcatb.2018.04.056   
Abstract: BiVO4 is a considerably promising semiconductor for photoelectrochemical water splitting due to its stability, low cost and moderate band gap. In this research, g-C3N4 was proposed in Z-scheme configuration which boosted the performance of BiVO4 up to four times. The experimental observations were counterchecked with Density Functional Theory (DFT) simulations. A TiO2/BiVO4 heterojunction was developed and its performance was compared with that of g-C3N4/BiVO4. The photocurrent for g-C3N4/BiVO4 was 0.42 mAcm−2 at 1.23 V vs. RHE which was the highest among g-C3N4 based Z-scheme heterojunction devices. Lower charge transfer resistance, higher light absorption and more oxygen vacancy sites were observed for the g-C3N4 based heterojunction. The simulated results attested that g-C3N4 and BiVO4 formed a van der Waals type heterojunction, where an internal electric field facilitated the separation of electron/hole pair at g-C3N4/BiVO4 interface which further restrained the carrier recombination. Both the valence and conduction band edge positions of g-C3N4 and BiVO4 changed with the Fermi energy level. The resulted heterojunction had small effective masses of electrons (0.01 me) and holes (0.10 me) with ideal band edge positions where both CBM and VBM were well above and below the redox potential of water.
BibTeX:
@article{Safaei2018,
   title = {Enhanced photoelectrochemical performance of Z-scheme g-C 3 N 4 /BiVO 4 photocatalyst},
   author = {Safaei, Javad and Ullah, Habib and Mohamed, Nurul Aida and Mohamad Noh, Mohamad Firdaus and Soh, Mohd Fairus and Tahir, Asif A. and Ahmad Ludin, Norasikin and Ibrahim, Mohd Adib and Wan Isahak, Wan Nor Roslam and Mat Teridi, Mohd Asri},
  
   journal = {Applied Catalysis B: Environmental},
  
  
   volume = {234},
  
   pages = {296--310},
   year = {2018},
   keywords = {country:United Kingdom,module:NanoLab,module:Quantum,user:academic},
  
   doi = {10.1016/j.apcatb.2018.04.056},
  
}
S.H. Sakina, Zaharah Johari, Zuriana Auzar, N. Ezaila Alias, Azam Mohamad & N. Aini Zakaria, Warping Armchair Graphene Nanoribbon Curvature Effect on Sensing Properties: A Computational Study, Journal of Electronic Materials, (2018)
Abstract    BibTeX    DOI: 10.1007/s11664-018-6127-7    URL: http://link.springer.com/10.1007/s11664-018-6127-7   
Abstract: The aim of this paper is to investigate the interaction between gas molecules and warped armchair graphene nanoribbons (AGNRs) using Extended-Huckel Theory. There are two types of warping known as inward and upward. The sensing properties including binding energy, charge transfer and sensitivity were examined for both warped AGNR cases for 3m+1 configuration and were compared with previous work. Through simulation, it was found that a substantial increase in binding energy by more than 50% was achieved when warped at a higher angle. It is also showed that there was a significant difference in sensitivity for both warping cases when reacting with O2 and NH3 molecules. Interestingly, the ability of the inward warped in sensing O2 and NH3 considerably increases upon warping angle. By applying back gate bias, this shows that current conductivity of the inward warped is twice as high as the upward warped AGNR.
BibTeX:
@article{Sakina2018,
   title = {Warping Armchair Graphene Nanoribbon Curvature Effect on Sensing Properties: A Computational Study},
   author = {Sakina, S. H. and Johari, Zaharah and Auzar, Zuriana and Alias, N. Ezaila and Mohamad, Azam and Zakaria, N. Aini},
  
   journal = {Journal of Electronic Materials},
  
  
  
  
  
   year = {2018},
   keywords = {AGNR warping,Gas molecule,binding energy,charge transfer,sensitivity},
  
   doi = {10.1007/s11664-018-6127-7},
   url = {http://link.springer.com/10.1007/s11664-018-6127-7},
}
Bikash Sharma, Amretashis Sengupta & C.K. Sarkar, Computational study of CNT based nanoscale reversible mass transport archival memory with Fe, Co and Ni nano-shuttles, Computational Materials Science, Vol. 146 pp. 112--118 (2018)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2018.01.017    URL: http://linkinghub.elsevier.com/retrieve/pii/S0927025618300247 https://linkinghub.elsevier.com/retrieve/pii/S0927025618300247   
Abstract: We report the atomistic study of a carbon nanotube (CNT) mass transport memory with Fe, Co and Ni nanoparticle shuttles encapsulated within it. For our calculation the extended-Hückel theory has been employed to study the various electronic, electrostatic and transport of such devices. The simulation results show that all the three sets of CNT devices with Fe, Co and Ni nano-shuttle are efficient in performance in terms of distinguishable electronic properties, with regard to nanoparticle position and type of nanoparticles. There is observable change in transmission w.r.t. change of positions and type of nanoparticles. Fe@CNT shows more metallic nature of transmission as compared to Co@CNT and Ni@CNT. All the devices show minimal loss of coherence in transmission in terms of conducting eigenstates and elastic backscattering. The Ni and Co nanoparticle captured more amount of charge as compared to Fe nanoparticle, and can offer superior performance in case of charge sensing detection of memory states.
BibTeX:
@article{Sharma2018,
   title = {Computational study of CNT based nanoscale reversible mass transport archival memory with Fe, Co and Ni nano-shuttles},
   author = {Sharma, Bikash and Sengupta, Amretashis and Sarkar, C.K.},
  
   journal = {Computational Materials Science},
  
  
   volume = {146},
  
   pages = {112--118},
   year = {2018},
   keywords = {CNT,Extended-Hückel theory,Mass transport memory,NEGF,Nanoparticle},
  
   doi = {10.1016/j.commatsci.2018.01.017},
   url = {http://linkinghub.elsevier.com/retrieve/pii/S0927025618300247 https://linkinghub.elsevier.com/retrieve/pii/S0927025618300247},
}
Lin Sun, Zhen Hua Zhang, Hao Wang & Mo Li, Electronic properties of phosphorene nanoribbons with nanoholes, RSC Advances, Vol. 8(14), pp. 7486--7493 (2018)
Abstract    BibTeX    DOI: 10.1039/C7RA12351E    URL: http://xlink.rsc.org/?DOI=C7RA12351E   
Abstract: Using first-principles calculation based on density-functional theory, the electronic properties of monolayer black phosphorus nanoribbons (PNRs) with and without punched nanoholes (PNRPNHs) and their mechanical stability are studied systematically.
BibTeX:
@article{Sun2018,
   title = {Electronic properties of phosphorene nanoribbons with nanoholes},
   author = {Sun, Lin and Zhang, Zhen Hua and Wang, Hao and Li, Mo},
  
   journal = {RSC Advances},
  
  
   volume = {8},
   number = {14},
   pages = {7486--7493},
   year = {2018},
  
  
   doi = {10.1039/C7RA12351E},
   url = {http://xlink.rsc.org/?DOI=C7RA12351E},
}
Habib Ullah, Asif A. Tahir, Salma Bibi, Tapas K. Mallick & Smagul Zh. Karazhanov, Electronic properties of β -TaON and its surfaces for solar water splitting, Applied Catalysis B: Environmental, Vol. 229 pp. 24--31 (2018)
Abstract    BibTeX    DOI: 10.1016/j.apcatb.2018.02.001    URL: http://linkinghub.elsevier.com/retrieve/pii/S092633731830105X   
Abstract: Recently, oxynitrides materials such as β-TaON has been using as a photoanode material in the field of photocatalysis and is found to be promising due to its suitable band gap and charge carrier mobility. Computational study of the crystalline β-TaON in the form of primitive unit cell, supercell and its N, Ta, and O terminated surfaces are carried out with the help of periodic density functional theory (DFT). Optical and electronic properties of all these different species are simulated, which predict TaON as the best candidate for photocatalytic water splitting contrast to their Ta2O5 and Ta3N5 counterparts. The calculated bandgap, valence band, and conduction band edge positions predict that β-TaON should be an efficient photoanodic material. The valence band is made up of N 2p orbitals with a minor contribution from O 2p, while the conduction band is made up of Ta 5d. Turning to thin films, the valence band maximum; VBM (−6.4 eV vs. vacuum) and the conduction band minimum; CBM (−3.3 eV vs. vacuum) of (010)-O terminated surface are respectively well below and above the redox potentials of water as required for photocatalysis. Charge carriers have smaller effective masses than in the (001)-N terminated film (VBM −5.8 and CBM −3.7 eV vs. vacuum). However, due to wide band gap (3.0 eV) of (010)-O terminated surface, it cannot absorb visible wavelengths. On the other hand, the (001)-N terminated TaON thin film has a smaller band gap in the visible region (2.1 eV) but the bands are not aligned to the redox potential of water. Possibly a mixed phase material would produce an efficient photoanode for solar water splitting, where one phase performs the oxidation and the other reduction.
BibTeX:
@article{Ullah2018b,
   title = {Electronic properties of β -TaON and its surfaces for solar water splitting},
   author = {Ullah, Habib and Tahir, Asif A. and Bibi, Salma and Mallick, Tapas K. and Karazhanov, Smagul Zh.},
  
   journal = {Applied Catalysis B: Environmental},
  
  
   volume = {229},
  
   pages = {24--31},
   year = {2018},
   keywords = {country:United Kingdom,module:NanoLab,module:Quantum,user:academic},
  
   doi = {10.1016/j.apcatb.2018.02.001},
   url = {http://linkinghub.elsevier.com/retrieve/pii/S092633731830105X},
}
Habib Ullah, Asif A. Tahir & Tapas K. Mallick, Structural and electronic properties of oxygen defective and Se-doped p -type BiVO 4 (001) thin film for the applications of photocatalysis, Applied Catalysis B: Environmental, Vol. 224 pp. 895--903 (2018)
Abstract    BibTeX    DOI: 10.1016/j.apcatb.2017.11.034   
Abstract: Monoclinic BiVO4 is being used as a photocatalyst due to its stability, cost-effectiveness, ease of synthesis, and narrow band gap. Although, the valence band maximum, VBM (∼−6.80 eV vs vacuum) of BiVO4 is well below the redox potential of water but having less positive conduction band minimum, CBM (−4.56 eV vs vacuum), responsible for its low efficiency. We have carried out a comprehensive periodic density functional theory (DFT) simulations for the pristine, Oxygen defective (Ov) and Se doped BiVO4, to engineer not only its CB edge position but the overall photocatalytic and charge carrier properties. Our theoretical method has nicely reproduced the experimental data of pristine BiVO4, which encouraged us to elaborate further its Ov and Se-doped characteristics. It is found that both the Ov (1% Oxygen vacancy) and Se-doped BiVO4 (1–2% Se) have ideal band edges, band gaps, and small effective masses of electrons and holes, responsible for high photocatalytic activities. Moreover, Se-doped BiVO4 behave as p-type semiconductor. Finally, the photocatalytic water-splitting behaviour of the selected surfaces were counterchecked with water interaction, where the strong water adsorption energy of about ∼−38 to −50 kcal/mol, confirms and predicts their higher efficiencies compared to that of parent BiVO4.
BibTeX:
@article{Ullah2018,
   title = {Structural and electronic properties of oxygen defective and Se-doped p -type BiVO 4 (001) thin film for the applications of photocatalysis},
   author = {Ullah, Habib and Tahir, Asif A. and Mallick, Tapas K.},
  
   journal = {Applied Catalysis B: Environmental},
  
  
   volume = {224},
  
   pages = {895--903},
   year = {2018},
   keywords = {ATK,Charge carriers,Se-doped BiVO4,Water splitting,area:catalysis,area:surface,country:United Kingdom,module:Quantum,p-type semiconductor,user:academic},
  
   doi = {10.1016/j.apcatb.2017.11.034},
  
}
Habib Ullah, Asif A. Tahir & Tapas K. Mallick, Structural and electronic properties of oxygen defective and Se-doped p -type BiVO 4 (001) thin film for the applications of photocatalysis, Applied Catalysis B: Environmental, Vol. 224 pp. 895--903 (2018)
BibTeX    DOI: 10.1016/j.apcatb.2017.11.034   
BibTeX:
@article{Ullah2018a,
   title = {Structural and electronic properties of oxygen defective and Se-doped p -type BiVO 4 (001) thin film for the applications of photocatalysis},
   author = {Ullah, Habib and Tahir, Asif A. and Mallick, Tapas K.},
  
   journal = {Applied Catalysis B: Environmental},
  
  
   volume = {224},
  
   pages = {895--903},
   year = {2018},
   keywords = {country:United Kingdom,module:Quantum,user:academic},
  
   doi = {10.1016/j.apcatb.2017.11.034},
  
}
Jin Wang, Guo-Feng Yang, Jun-Jun Xue, Jian-Ming Lei, Dun-Jun Chen, Hai Lu, Rong Zhang & You-Dou Zheng, A Reusable and High Sensitivity Nitrogen Dioxide Sensor Based on monolayer SnSe, IEEE Electron Device Letters, Vol. 39(4), pp. 599--602 (2018)
Abstract    BibTeX    DOI: 10.1109/LED.2018.2806367   
Abstract: The sensing properties of monolayer tin selenium (SnSe) for CO, CO2, NH3, H2O, and NO2 gas molecules are theoretically investigated by the first-principle calculation based on density functional theory (DFT). The adsorption energy, equilibrium distance, and Mulliken charge transfer are calculated to evaluate the adsorption properties of the SnSe monolayer for these gas molecules. All the molecules show physisorption nature on the SnSe monolayer. The results demonstrate that SnSe is sensitive to NO2 gas molecules with moderate adsorption energy and superior charge transfer. Furthermore, only the adsorption of NO2 can modify the densities of states (DOS) of SnSe near the Fermi level. The current-voltage (I-V) curves reveal that the conductivity of the SnSe monolayer is distinctly increased after NO2 adsorption. The recovery time of the SnSe sensor at T=300 K is estimated to be quite short for NO2, which satisfies the demand of sustainable use. Therefore, our results can provide a theoretical basis for the potential applications of monolayer SnSe in NO2 detecting at room temperature.
BibTeX:
@article{Wang2018,
   title = {A Reusable and High Sensitivity Nitrogen Dioxide Sensor Based on monolayer SnSe},
   author = {Wang, Jin and Yang, Guo-Feng and Xue, Jun-Jun and Lei, Jian-Ming and Chen, Dun-Jun and Lu, Hai and Zhang, Rong and Zheng, You-Dou},
  
   journal = {IEEE Electron Device Letters},
  
  
   volume = {39},
   number = {4},
   pages = {599--602},
   year = {2018},
   keywords = {ATK,Adsorption,Atomic layer deposition,Charge transfer,DFT,Fermi level,Gas detectors,IV-VI semiconductors,Monolayer SnSe,Mulliken charge transfer,NO2,NO₂,Nitrogen,Sensitivity,SnSe,Water,ab initio calculations,adsorption,adsorption properties,charge exchange,country:China,density functional theory,electrical conductivity,electronic density of states,gas molecules,gas sensor,gas sensors,moderate adsorption energy,monolayer tin selenium,monolayers,nitrogen compounds,sensing properties,temperature 300.0 K,tin compounds,user:academic},
  
   doi = {10.1109/LED.2018.2806367},
  
}
Peipei Yuan, Xiaoxiao Han, Jingjuan Yang, Baoan Bian, Weibao Li, Yuming Wang, Xu Luo & Bin Liao, Effect of edge modification on the rectification in graphene ribbons device, Physica E: Low-dimensional Systems and Nanostructures, Vol. 95 pp. 32--36 (2018)
Abstract    BibTeX    DOI: 10.1016/j.physe.2017.09.002   
Abstract: We perform first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of the 12-ZGNRs devices with edge modification of OH/NH2, OH/NO2 and OH/SO2. The device with modified edge by OH/SO2 shows the maximum (reverse) rectification ratio of 2076.33(1937.33). We discuss the effect of edge modification on rectifying phenomenon by calculating the transmission spectra and the energy band structures of the related electrodes as well as the PDOS at different bias. And the observed negative differential resistance effect is explained by the transmission spectra for device with modified edge by OH/NH2 and OH/NO2. The results indicate that the edge modification of the OH/SO2 that causes a asymmetric energy band improves the electron transport of the device, suggesting a method to design graphene rectifier with good performance.
BibTeX:
@article{Yuan2018,
   title = {Effect of edge modification on the rectification in graphene ribbons device},
   author = {Yuan, Peipei and Han, Xiaoxiao and Yang, Jingjuan and Bian, Baoan and Li, Weibao and Wang, Yuming and Luo, Xu and Liao, Bin},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
  
   volume = {95},
  
   pages = {32--36},
   year = {2018},
   keywords = {ATK,Electronic transport,Graphene rectifier,Molecular device,area:graphene,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.physe.2017.09.002},
  
}
Peipei Yuan, Xiaoxiao Han, Jingjuan Yang, Baoan Bian, Weibao Li, Yuming Wang, Xu Luo & Bin Liao, Effect of edge modification on the rectification in graphene ribbons device, Physica E: Low-Dimensional Systems and Nanostructures, Vol. 95 pp. 32--36 (2018)
Abstract    BibTeX    DOI: 10.1016/j.physe.2017.09.002   
Abstract: We perform first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of the 12-ZGNRs devices with edge modification of OH/NH2, OH/NO2and OH/SO2. The device with modified edge by OH/SO2shows the maximum (reverse) rectification ratio of 2076.33(1937.33). We discuss the effect of edge modification on rectifying phenomenon by calculating the transmission spectra and the energy band structures of the related electrodes as well as the PDOS at different bias. And the observed negative differential resistance effect is explained by the transmission spectra for device with modified edge by OH/NH2and OH/NO2. The results indicate that the edge modification of the OH/SO2that causes a asymmetric energy band improves the electron transport of the device, suggesting a method to design graphene rectifier with good performance.
BibTeX:
@article{Yuan2018a,
   title = {Effect of edge modification on the rectification in graphene ribbons device},
   author = {Yuan, Peipei and Han, Xiaoxiao and Yang, Jingjuan and Bian, Baoan and Li, Weibao and Wang, Yuming and Luo, Xu and Liao, Bin},
  
   journal = {Physica E: Low-Dimensional Systems and Nanostructures},
  
  
   volume = {95},
  
   pages = {32--36},
   year = {2018},
   keywords = {ATK,Electronic transport,Graphene rectifier,Molecular device},
  
   doi = {10.1016/j.physe.2017.09.002},
  
}
Jing Zeng, Ke-Qiu Chen & Yu-Xuan Tong, Covalent coupling of porphines to graphene edges: Quantum transport properties and their applications in electronics, Carbon, Vol. 127 pp. 611--617 (2018)
Abstract    BibTeX    DOI: 10.1016/j.carbon.2017.11.047   
Abstract: Recently, He et al. succeeded in covalently linking porphines to graphene edges on a Ag(111) substrate by dehydrogenative coupling [Nat. Chem. 9 (1) (2017) 33–38], thus created a new hybrid material with tunable functionalities. Motivated by this work, we further investigate the electron transport properties of three porphine/graphene coupling motifs observed by scanning-probe technology with submolecular resolution in the experiment. By using density-functional theory combined with the Keldysh nonequilibrium Green's technique, we find many interesting electron transport phenomena in these new hybrid structures. Conductivity enhancement can be observed when porphines are covalently bound to the edges of specific armchair graphene nanoribbon (AGNR) and symmetric zigzag GNR (ZGNR). However, the origin of conductivity enhancement in the AGNR related hybrid system is completely different from that in the ZGNR related system. Moreover, negative differential resistance (NDR) behaviors can be found in ZGNR related coupling configurations. In particular, two different NDR mechanisms are found in these hybrid systems.
BibTeX:
@article{Zeng2018,
   title = {Covalent coupling of porphines to graphene edges: Quantum transport properties and their applications in electronics},
   author = {Zeng, Jing and Chen, Ke-Qiu and Tong, Yu-Xuan},
  
   journal = {Carbon},
  
  
   volume = {127},
  
   pages = {611--617},
   year = {2018},
   keywords = {ATK,Graphene,Hybrid system,Porphine,Transport property,area:graphene,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.carbon.2017.11.047},
  
}
J. Zhang, B. Xu & Z. Qin, Spin-polarized transport properties of a pyridinium-based molecular spintronics device, Physics Letters A, Vol. 382(18), pp. 1226--1230 (2018)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2018.03.008   
Abstract: By applying a first-principles approach based on non-equilibrium Green's functions combined with density functional theory, the transport properties of a pyridinium-based “radical-pi-radical” molecular spintronics device are investigated. The obvious negative differential resistance (NDR) and spin current polarization (SCP) effect, and abnormal magnetoresistance (MR) are obtained. Orbital reconstruction is responsible for novel transport properties such as that the MR increases with bias and then decreases and that the NDR being present for both parallel and antiparallel magnetization configurations, which may have future applications in the field of molecular spintronics.
BibTeX:
@article{Zhang2018,
   title = {Spin-polarized transport properties of a pyridinium-based molecular spintronics device},
   author = {Zhang, J. and Xu, B. and Qin, Z.},
  
   journal = {Physics Letters A},
  
  
   volume = {382},
   number = {18},
   pages = {1226--1230},
   year = {2018},
   keywords = {ATK,First-principles,Magnetoresistance,Molecular spintronics,Negative differential resistance,Spin current polarization,area:molecular electronics,area:spintronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.physleta.2018.03.008},
  
}
Peng Zhao, Xiu-Jin Gao, Yang Song, Xiao-Xue Li & Gang Chen, Spin-filtering, giant magnetoresistance, negative differential resistance effects and spin logic gate in P 2 TA-O 2 -based molecular junction with different transition metal atoms, Organic Electronics, Vol. 57 pp. 104--109 (2018)
Abstract    BibTeX    DOI: 10.1016/j.orgel.2018.03.007   
Abstract: By applying the density functional theory and the nonequilibrium Green's function formalism, we investigate the spin-polarized transport properties of oligoporphyrin molecule (P2TA-O2) with different transition metal atoms (Cr, Mn, Fe, Co). The results show that the spin-polarized transport properties can be effectively tuned by changing the transition metal atoms, and the Mn-P2TA-O2 system can exhibit high-efficiency spin-filtering, giant magnetoresistance and low-bias voltage negative differential resistance effects by tuning the external magnetic field. These effects are elucidated in terms of the spin-resolved transmission spectrum, the projected density of states and the spatial distribution of molecular orbitals around the Fermi level. Based on these interesting effects, a spin AND logic gate is realized. The results indicate that the Mn-P2TA-O2 system holds great potential in designing spintronic molecular devices.
BibTeX:
@article{Zhao2018,
   title = {Spin-filtering, giant magnetoresistance, negative differential resistance effects and spin logic gate in P 2 TA-O 2 -based molecular junction with different transition metal atoms},
   author = {Zhao, Peng and Gao, Xiu-Jin and Song, Yang and Li, Xiao-Xue and Chen, Gang},
  
   journal = {Organic Electronics},
  
  
   volume = {57},
  
   pages = {104--109},
   year = {2018},
   keywords = {ATK,Giant magnetoresistance,Negative differential resistance,Spin logic gate,Spin-filtering,area:molecular electronics,area:spintronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.orgel.2018.03.007},
  
}
Si-Cong Zhu, Cho-Tung Yip, Shun-Jin Peng, Kai-Ming Wu, Kai-Lun Yao, Chee-Leung Mak & Chi-Hang Lam, Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbons from first-principles calculations, Physical Chemistry Chemical Physics, Vol. 20(11), pp. 7635--7642 (2018)
Abstract    BibTeX    DOI: 10.1039/C7CP08635K   
Abstract: We investigate the electronic and magnetic properties of substitutional metal atom impurities in two-dimensional (2D) blue phosphorene nanoribbons using first-principles calculations. In impure zigzag blue phosphorene nanoribbons (zBPNRs), a metal atom substitutes for a P atom at position “A/B”. The V-“B”structure shows half-metallic properties, while the Mn-“A/B”, V-“A”, Fe-“B”, and Cr-“A/B” structures show magnetic semiconductor properties. In addition, the Fe-“A” system shows magnetic metallic properties. On the other hand, for metal-doped armchair blue phosphorene nanoribbons (aBPNRs), the Mn-“A/B”, V-“A”, Fe-“A/B”, and Cr-“A/B” structures show magnetic semiconductor properties, while the V-“B” structure shows nonmagnetic properties. We find that the magnetic properties of such substitutional impurities can be understood by regarding the exchange splitting of the metal 3d orbitals. And from analyzing the electron orbitals, we conclude that the main contribution of the DOS for every system comes from the d and p orbitals. These results suggest excellent candidates for new magnetic semiconductors and half-metals for spintronic devices based on blue phosphorenes.
BibTeX:
@article{Zhu2018,
   title = {Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbons from first-principles calculations},
   author = {Zhu, Si-Cong and Yip, Cho-Tung and Peng, Shun-Jin and Wu, Kai-Ming and Yao, Kai-Lun and Mak, Chee-Leung and Lam, Chi-Hang},
  
   journal = {Physical Chemistry Chemical Physics},
  
  
   volume = {20},
   number = {11},
   pages = {7635--7642},
   year = {2018},
   keywords = {ATK,area:2dmat,area:spin,country:China,module:Quantum,user:academic},
  
   doi = {10.1039/C7CP08635K},
  
}
S.M. Aghaei, M.M. Monshi, I. Torres & I. Calizo, Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer, (2017)
Abstract    BibTeX    URL: http://arxiv.org/abs/1705.05801   
Abstract: First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed on pristine germanene, a significant improvement on its adsorption energy is found by utilizing Li-functionalized germanene as the adsorbent. However, the moderate adsorption energy at high CO2 coverage predicts an easy release step. More excitingly, the structure of Li-functionalized germanene can be fully recovered after removal of CO2 gas molecules. Our results suggest that Li-functionalized germanene show promise for CO2 sensing and capture with a storage capacity of 12.57 mol/kg.
BibTeX:
@unpublished{Aghaei2017,
   title = {Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer},
   author = {Aghaei, S. M. and Monshi, M. M. and Torres, I. and Calizo, I.},
  
  
  
  
  
  
  
   year = {2017},
   keywords = {ATK,CO2,DFT,area:2dmat,area:surfacechemistry,capture,country:USA,functionalization,germanene,module:Quantum,user:academic},
  
  
   url = {http://arxiv.org/abs/1705.05801},
}
S.M. Aghaei, M.M. Monshi, I. Torres & I. Calizo, Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer, (2017)
Abstract    BibTeX    URL: http://arxiv.org/abs/1705.05801   
Abstract: First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed on pristine germanene, a significant improvement on its adsorption energy is found by utilizing Li-functionalized germanene as the adsorbent. However, the moderate adsorption energy at high CO2 coverage predicts an easy release step. More excitingly, the structure of Li-functionalized germanene can be fully recovered after removal of CO2 gas molecules. Our results suggest that Li-functionalized germanene show promise for CO2 sensing and capture with a storage capacity of 12.57 mol/kg.
BibTeX:
@article{Aghaei2017a,
   title = {Efficient and Reversible CO2 Capture by Lithium-functionalized Germanene Monolayer},
   author = {Aghaei, S. M. and Monshi, M. M. and Torres, I. and Calizo, I.},
  
  
  
  
  
  
  
   year = {2017},
   keywords = {ATK,CO2,DFT,area:2dmat,area:chemistry,area:sensors,capture,country:USA,functionalization,germanene,module:Quantum,user:academic},
  
  
   url = {http://arxiv.org/abs/1705.05801},
}
Yipeng An, Yongqiang Sun, Jutao Jiao, Mengjun Zhang, Kun Wang, Xuenian Chen, Dapeng Wu, Tianxing Wang, Zhaoming Fu & Zhaoyong Jiao, The rectifying effect of heterojunctions composed of carbon and boron nitride nanotubes, Organic Electronics, Vol. 50 pp. 43--47 (2017)
Abstract    BibTeX    DOI: 10.1016/j.orgel.2017.07.027   
Abstract: We investigate the electronic transport properties of several nanotube heterojunctions which are composed of carbon and boron nitride nanotubes (i.e., CNTs and BNNTs), using the non-equilibrium Green's function method combined with the density functional theory. The results reveal that, the pristine (n, n) and (n, 0) CNTs are metal and present the linear I–V curves, and the BNNTs are semiconductors and little current can be propagated through. While when the (n, n)CNT and (n, n)BNNT are combined into a heterojunction, it displays a perfect rectifying effect. When different types of CNTs (i.e., (n, 0) and (n, n) CNTs) are combined into a heterojunction, its I–V curve still presents a linear behavior. Interestingly, however, if the outside surface of the (n, n) CNT is fluorinated to tune its electronic structures, it will display a perfect rectifying effect. These proposed nanotube heterojunctions have a significant potential value in the field of nano rectifiers.
BibTeX:
@article{An2017,
   title = {The rectifying effect of heterojunctions composed of carbon and boron nitride nanotubes},
   author = {An, Yipeng and Sun, Yongqiang and Jiao, Jutao and Zhang, Mengjun and Wang, Kun and Chen, Xuenian and Wu, Dapeng and Wang, Tianxing and Fu, Zhaoming and Jiao, Zhaoyong},
  
   journal = {Organic Electronics},
  
  
   volume = {50},
  
   pages = {43--47},
   year = {2017},
   keywords = {ATK,Density-functional theory,Electronic transport,Nano rectifier,Nanotube heterojunction,Non-equilibrium Green's function,Rectifying effect,area:nanotubes,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.orgel.2017.07.027},
  
}
A. Nancy Anna Anasthasiya, Mamta Khaneja & B.G. Jeyaprakash, Electronic Structure Calculations of Ammonia Adsorption on Graphene and Graphene Oxide with Epoxide and Hydroxyl Groups, Journal of Electronic Materials, Vol. 46(10), pp. 5642--5656 (2017)
Abstract    BibTeX    DOI: 10.1007/s11664-017-5626-2   
Abstract: Ammonia adsorption on graphene (G) and graphene oxide (GO) was investigated through density functional theory calculations. In the GO system, the obtained binding energy, band gap, charge transfer and electronic structure revealed that the epoxide (GO-O) and hydroxyl groups (GO-OH) in GO enhance the NH3 adsorption, which leads to the chemisorption of NH3 on GO. The dissociation of NH3 to NH2 and formation of OH was also observed when the O and H atoms were separated at 0.985 Å, 1.019 Å, 1.035 Å, and 1.044 Å for various GO systems. The maximum charge transfer value was found to be 0.054 |e| with the binding energy of 1.143 eV for GO with a single epoxide (GO-1O) group. The charge transfer from NH3 to G or GO and the bond formation in this study agree with the reported experimental results.
BibTeX:
@article{NancyAnnaAnasthasiya2017,
   title = {Electronic Structure Calculations of Ammonia Adsorption on Graphene and Graphene Oxide with Epoxide and Hydroxyl Groups},
   author = {Anasthasiya, A. Nancy Anna and Khaneja, Mamta and Jeyaprakash, B. G.},
  
   journal = {Journal of Electronic Materials},
  
  
   volume = {46},
   number = {10},
   pages = {5642--5656},
   year = {2017},
   keywords = {ATK,Density functional theory,area:graphene,area:surfacechemistry,country:India,electronic structure,epoxide,graphene,graphene oxide,hydroxyl,module:Quantum,user:academic},
  
   doi = {10.1007/s11664-017-5626-2},
  
}
S.V. Barabash, Prediction of new metastable HfO2 phases: toward understanding ferro- and antiferroelectric films, Journal of Computational Electronics, Vol. 16(4), pp. 1227--1235 (2017)
Abstract    BibTeX    DOI: 10.1007/s10825-017-1077-5   
Abstract: From first principles, we predict several yet-unknown, low-energy, dynamically stable phases of HfO2HfO2 . One of the predicted metastable phases has a finite ferroelectric polarization and could be potentially responsible for the ferroelectric and/or antiferroelectric behavior recently reported in thin (Hf,Zr)O2(Hf,Zr)O2 -based films. Other phases predicted here may potentially form as competing non-ferroelectric phases in thin films, and the possibility of their formation should be taken into account during analysis of experimental thin-film characterization data. These predictions are made possible by an explicit enumeration approach, designed for the case at hand. Our approach outperforms existing theoretical structure prediction methods, including evolutionary algorithms, which have been previously applied to the same problem yet have not identified most of the possible metastable phases found in this study. This suggests that structure enumeration techniques may be indispensable for practical structure prediction problems that seek to identify all low-energy metastable phases rather the single stable (lowest energy) phase.
BibTeX:
@article{Barabash2017,
   title = {Prediction of new metastable HfO2 phases: toward understanding ferro- and antiferroelectric films},
   author = {Barabash, S. V.},
  
   journal = {Journal of Computational Electronics},
  
  
   volume = {16},
   number = {4},
   pages = {1227--1235},
   year = {2017},
   keywords = {ATK,Antiferroelectricity,Density functional theory,Ferroelectricity,Hafnia,HfO2,Structure prediction,Zirconia,area:Materials,country:USA,module:NanoLab,user:industrial},
  
   doi = {10.1007/s10825-017-1077-5},
  
}
G.R. Berdiyorov, M.A. Carignano & M.E. Madjet, Effect of hydrostatic strain on the electronic transport properties of CsPbI 3, Computational Materials Science, Vol. 137 pp. 314--317 (2017)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2017.05.046   
Abstract: We conducted ballistic conductance calculations to study the effect of hydrostatic strain on the electronic transport properties of α-CsPbI3. We found that the strain has a profound effect on the electronic transport in the system. For example, for a given value of applied voltage bias the current decreases almost linearly with increasing the tensile strain. On the contrary, compression increases the charge transport and reduces the band gap of the material. The obtained results are explained by strain-induced spatial variations of electronic density in the system, as revealed in our density-derived electrostatic and chemical partial charge calculations. The obtained results can be useful in enhancing photovoltaic performance of lead-halide perovskites by strain engineering.
BibTeX:
@article{Berdiyorov2017b,
   title = {Effect of hydrostatic strain on the electronic transport properties of CsPbI 3},
   author = {Berdiyorov, G.R. and Carignano, M.A. and Madjet, M.E.},
  
   journal = {Computational Materials Science},
  
  
   volume = {137},
  
   pages = {314--317},
   year = {2017},
   keywords = {ATK,Electronic transport,Lead-halide perovskite,area:Materials,area:solar,country:Qatar,module:NEGF,user:academic},
  
   doi = {10.1016/j.commatsci.2017.05.046},
  
}
G.R. Berdiyorov, M. Neek-Amal, I.A. Hussein, M.E. Madjet & F.M. Peeters, Large CO 2 uptake on a monolayer of CaO, Journal of Materials Chemistry A, Vol. 5(5), pp. 2110--2114 (2017)
Abstract    BibTeX    DOI: 10.1039/C6TA08810D   
Abstract: Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (∼0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications.
BibTeX:
@article{Berdiyorov2017,
   title = {Large CO 2 uptake on a monolayer of CaO},
   author = {Berdiyorov, G. R. and Neek-Amal, M. and Hussein, I. A. and Madjet, M. E. and Peeters, F. M.},
  
   journal = {Journal of Materials Chemistry A},
  
  
   volume = {5},
   number = {5},
   pages = {2110--2114},
   year = {2017},
   keywords = {ATK,area:2dmat,area:surface,country:Qatar,module:Quantum,user:academic},
  
   doi = {10.1039/C6TA08810D},
  
}
Baoan Bian, Yapeng Zheng, Peipei Yuan, Bin Liao, Wei Chen, Xiuhua An, Xiaotong Mo & Yuqiang Ding, Effect of the substitution of F on the photoswitching behavior in single molecular device, Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 381(33), pp. 2748--2753 (2017)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2017.06.023   
Abstract: We carry out first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of a 5-arylidenehydantoin molecule sandwiched between two Au electrodes. A reversible switching behavior between E and Z isomerization can be observed in the device through light irradiation, and their currents display different characteristic. Furthermore, it is found that the substitution of F in the molecule enlarges the switching ratio of device. The different characteristics of currents for E/Z forms and E/Z with the substitution of F are discussed by the transmission spectra and the molecular projected self-consistent Hamiltonian states. We discuss the change of Fermi level alignment due to the substitution of F, and the polarization effect under bias. We find the negative differential resistance effect in the E form with the substitution of F, which is explained by change of molecule–electrode coupling with the varied bias. The results suggest that the 5-arylidenehydantoin molecule with the substitution of F that improves the performance of device, becoming one of the methods for improving single molecular photoswitching performance in the future.
BibTeX:
@article{Bian2017a,
   title = {Effect of the substitution of F on the photoswitching behavior in single molecular device},
   author = {Bian, Baoan and Zheng, Yapeng and Yuan, Peipei and Liao, Bin and Chen, Wei and An, Xiuhua and Mo, Xiaotong and Ding, Yuqiang},
  
   journal = {Physics Letters, Section A: General, Atomic and Solid State Physics},
  
   publisher = {Elsevier B.V.},
   volume = {381},
   number = {33},
   pages = {2748--2753},
   year = {2017},
   keywords = {ATK,Electronic transport,Molecular device,Photoswitching},
  
   doi = {10.1016/j.physleta.2017.06.023},
  
}
Baoan Bian, Yapeng Zheng, Peipei Yuan, Bin Liao, Wei Chen, Weibao Li, Xiaotong Mo, Huaxiu An & Yuqiang Ding, First-principles study on photoswitching behavior and negative differential resistance in single molecule junction, Computational and Theoretical Chemistry, Vol. 1115 pp. 185--189 (2017)
Abstract    BibTeX    DOI: 10.1016/j.comptc.2017.05.040    URL: https://linkinghub.elsevier.com/retrieve/pii/S2210271X17302864   
Abstract: We investigate the electronic transport of a photochromic molecule, a 1,2-dithienyl-1,2-dicyanoethene sandwiched between two Au electrodes using first-principles based on non-equilibrium Green's function and density functional theory. This molecule can be reversibly transformed between trans and cis state through irradiation. The calculated current of the cis form is larger than the trans form, indicating an obvious switching behavior in the present device. We discuss the electronic transport properties for cis and trans forms in detail by the transmission spectra and molecular projected self-consistent Hamiltonian states. The observed negative differential resistance effect in the cis form is explained discussing the transmission eigenstates of HOMO energy level. The results suggest that this photochromic molecule can become one of the good candidates for single molecular photoswitching in the future.
BibTeX:
@article{Bian2017,
   title = {First-principles study on photoswitching behavior and negative differential resistance in single molecule junction},
   author = {Bian, Baoan and Zheng, Yapeng and Yuan, Peipei and Liao, Bin and Chen, Wei and Li, Weibao and Mo, Xiaotong and An, Huaxiu and Ding, Yuqiang},
  
   journal = {Computational and Theoretical Chemistry},
  
  
   volume = {1115},
  
   pages = {185--189},
   year = {2017},
   keywords = {ATK,Electronic transport,Molecular device,Switching behavior,area:molecular electronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.comptc.2017.05.040},
   url = {https://linkinghub.elsevier.com/retrieve/pii/S2210271X17302864},
}
M. Bolsa Ferruz, V. Ivošev, K. Haume, L. Ellis-Gibbings, A. Traore, V. Thakare, S. Rosa, Pablo de Vera, V.-L. Tran, A. Mika, D. Boscolo, S. Grellet, Alexey Verkhovtsev, Bernd A. Huber, K.T. Butterworth, K.M. Prise, F.J. Currell, Nigel J. Mason, J. Golding, E. Scifoni, Gustavo García, F. Boschetti, F. Lux, O. Tillement, C. Louis, K. Stokbro, Andrey V. Solov'yov & S. Lacombe, New Research in Ionizing Radiation and Nanoparticles: The ARGENT Project, pp. 379--434 (2017)
Abstract    BibTeX    DOI: 10.1007/978-3-319-43030-0_12   
Abstract: This chapter gives an overview of “ARGENT ” (“Advanced Radiotherapy, Generated by Exploiting Nanoprocesses and Technologies”), an ongoing international Initial Training Network project, supported by the European Commission. The project, bringing together world-leading researchers in physics, medical physics, chemistry, and biology, aims to train 13 Early Stage Researchers (ESRs) whose research activities are linked to understanding and exploiting the nanoscale processes that drive physical, chemical, and biological effects induced by ionizing radiation in the presence of radiosensitizing nanoparticles. This research is at the forefront of current practices and involves many experts from the respective scientific disciplines. In this chapter, we overview research topics covered by ARGENT and briefly describe the research projects of each ESR.
BibTeX:
@incollection{BolsaFerruz2017,
   title = {New Research in Ionizing Radiation and Nanoparticles: The ARGENT Project},
   author = {Bolsa Ferruz, M. and Ivošev, V. and Haume, K. and Ellis-Gibbings, L. and Traore, A. and Thakare, V. and Rosa, S. and de Vera, Pablo and Tran, V.-L. and Mika, A. and Boscolo, D. and Grellet, S. and Verkhovtsev, Alexey and Huber, Bernd A. and Butterworth, K. T. and Prise, K. M. and Currell, F. J. and Mason, Nigel J. and Golding, J. and Scifoni, E. and García, Gustavo and Boschetti, F. and Lux, F. and Tillement, O. and Louis, C. and Stokbro, K. and Solov'yov, Andrey V. and Lacombe, S.},
   booktitle = {Nanoscale Insights into Ion-Beam Cancer Therapy},
  
  
   publisher = {Springer International Publishing},
  
  
   pages = {379--434},
   year = {2017},
   keywords = {area:bio,country:Denmark,module:FF,project:ARGENT,user:QW},
  
   doi = {10.1007/978-3-319-43030-0_12},
  
}
Liemao Cao, Xiaobo Li, Guang Liu, Ziran Liu & Guanghui Zhou, The spin-charge transport properties for a graphene-based molecular junction: A first-principles study, Organic Electronics, Vol. 48 pp. 357--364 (2017)
Abstract    BibTeX    DOI: 10.1016/j.orgel.2017.06.036   
Abstract: We study the electron spin-charge transport properties through an aromatic molecule between two pyridines in conjunction with graphene electrodes by applying the nonequilibrium Green's functions in combination with the density functional theory. The computational result shows that, the multi-functions of perfect spin-filtering and spin-rectifying with efficiency approaching nearly 100%, giant magnetoresistance with ratio up to 105 and negative differential resistance effects, are exhibited in this all-carbon system. Importantly, these functionalities can be qualitatively adjusted by the oxygen absorption on molecule, the variation of the electrode initial magnetic orientations and the molecule-pyridine connection, respectively. The physical and chemical mechanisms are revealed and discussed in terms of the spin-resolved transmission spectrum, the evolution of the frontier molecular orbitals, the local density of states around the Fermi level at zero bias, and the molecular projected self-consistent Hamiltonian. Our conclusion may indicate a direction for designing all-carbon spintronic nanodevices based on graphene.
BibTeX:
@article{Cao2017,
   title = {The spin-charge transport properties for a graphene-based molecular junction: A first-principles study},
   author = {Cao, Liemao and Li, Xiaobo and Liu, Guang and Liu, Ziran and Zhou, Guanghui},
  
   journal = {Organic Electronics},
  
  
   volume = {48},
  
   pages = {357--364},
   year = {2017},
   keywords = {ATK,Aromatic molecular junction,First-principles study,Giant magnetoresistance,Graphene electrodes,Spinfiltering and -rectifying,area:molecular electronics,area:spintronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.orgel.2017.06.036},
  
}
Cheng Chen, Xue-feng Wang, Yao-sheng Li, Xue-mei Cheng & A.-Long Yao, Single-band negative differential resistance in metallic armchair MoS 2 nanoribbons, Journal of Physics D: Applied Physics, Vol. 50(46), pp. 465302 (2017)
Abstract    BibTeX    DOI: 10.1088/1361-6463/aa8b5c   
Abstract: Semiconductor armchair MoS2 nanoribbons can be converted into conductors by edge functionalization of H atoms or OH groups. Those metallic nanoribbons exhibit I–V characteristics of a single half-filled band with strong negative differential resistance (NDR) under a voltage bias less than 1 V. This originates from the spatial separation between electrons in the conduction and valence bands. The NDR becomes spin dependent if the H atoms or OH groups are not uniformly adsorbed on the edge. Furthermore, the spin polarization can be greatly enhanced in heterojunctions of H- and OH-passivated nanoribbons.
BibTeX:
@article{Chen2017b,
   title = {Single-band negative differential resistance in metallic armchair MoS 2 nanoribbons},
   author = {Chen, Cheng and Wang, Xue-feng and Li, Yao-sheng and Cheng, Xue-mei and Yao, A-Long},
  
   journal = {Journal of Physics D: Applied Physics},
  
  
   volume = {50},
   number = {46},
   pages = {465302},
   year = {2017},
   keywords = {ATK,edge functionalization,in colour only in,mos 2 nanoribbons,negative differential resistance,some figures may appear,spin polarization,the online journal},
  
   doi = {10.1088/1361-6463/aa8b5c},
  
}
Pin-Shiang Chen, Sheng-Ting Fan, Huang-Siang Lan & Chee Wee Liu, Band calculation of lonsdaleite Ge, Journal of Physics D: Applied Physics, Vol. 50(1), pp. 015107 (2017)
Abstract    BibTeX    DOI: 10.1088/1361-6463/50/1/015107   
Abstract: The band structure of Ge in the lonsdaleite phase is calculated using first principles. Lonsdaleite Ge has a direct band gap at the Γ point. For the conduction band, the Γ valley is anisotropic with the low transverse effective mass on the hexagonal plane and the large longitudinal effective mass along the c axis. For the valence band, both heavy-hole and light-hole effective masses are anisotropic at the Γ point. The in-plane electron effective mass also becomes anisotropic under uniaxial tensile strain. The strain response of the heavy-hole mass is opposite to the light hole.
BibTeX:
@article{Chen2017a,
   title = {Band calculation of lonsdaleite Ge},
   author = {Chen, Pin-Shiang and Fan, Sheng-Ting and Lan, Huang-Siang and Liu, Chee Wee},
  
   journal = {Journal of Physics D: Applied Physics},
  
  
   volume = {50},
   number = {1},
   pages = {015107},
   year = {2017},
   keywords = {ATK,area:Materials,country:China,country:Taiwan,effective mass,germanium,lonsdaleite phase,module:VNL,strain,user:academic},
  
   doi = {10.1088/1361-6463/50/1/015107},
  
}
Shi-Zhang Chen, Fang Xie, Feng Ning, Yue-Yang Liu, Wu-Xing Zhou, Ji-Feng Yu & Ke-Qiu Chen, Breaking surface states causes transformation from metallic to semi-conducting behavior in carbon foam nanowires, Carbon, Vol. 111 pp. 867--877 (2017)
Abstract    BibTeX    DOI: 10.1016/j.carbon.2016.10.085   
Abstract: Carbon foam nanowires (CFNWs), which are mixed sp2/sp3 hybridized microporous one-dimensional structures, have received much attention in the past two decades. In the present work, first-principle and molecular dynamics (MD) calculations revealed that the surface states causes the metallicity of CFNWs with small size, which demonstrates a Dirac cone-like dispersion near Γ in the Brillouin zone, while the metallicity of large size CFNWs are caused by the bulk states. However, hydrogenation of the CFNWs turns the metallicity into semiconducting with an expansion of the band gap by 0.15–1.5 eV. Interestingly, the metallicity is enhanced when hydrogenation on the top of the CFNWs. Atomic cohesive energy analysis suggests that the CFNWs are energetically favorable up to its melting point at 2200 K. When heating above the melting point, CFNWs transit into multi-walled carbon nanotubes (MWCNTs), agreeing with experimental observations. These findings indicate the feasibility of metallic-semiconductive transition, which have potential applications in nanoscale devices, hydrogen storage and the preparation of MWCNTs.
BibTeX:
@article{Chen2017,
   title = {Breaking surface states causes transformation from metallic to semi-conducting behavior in carbon foam nanowires},
   author = {Chen, Shi-Zhang and Xie, Fang and Ning, Feng and Liu, Yue-Yang and Zhou, Wu-Xing and Yu, Ji-Feng and Chen, Ke-Qiu},
  
   journal = {Carbon},
  
  
   volume = {111},
  
   pages = {867--877},
   year = {2017},
   keywords = {ATK,area:fullerenes,country:china,module:NEGF,user:academic},
  
   doi = {10.1016/j.carbon.2016.10.085},
  
}
Andrea Crovetto, Mattias L.N. Palsgaard, Tue Gunst, Troels Markussen, Kurt Stokbro, Mads Brandbyge & Ole Hansen, Interface band gap narrowing behind open circuit voltage losses in Cu 2 ZnSnS 4 solar cells, Applied Physics Letters, Vol. 110(8), pp. 083903 (2017)
Abstract    BibTeX    DOI: 10.1063/1.4976830    URL: http://dx.doi.org/10.1063/1.4976830   
Abstract: We present evidence that band gap narrowing at the heterointerface may be a major cause of the large open circuit voltage deficit of Cu$2$ZnSnS$4$/CdS solar cells. Band gap narrowing is caused by surface states that extend the Cu$2$ZnSnS$4$ valence band into the forbidden gap. Those surface states are consistently found in Cu$2$ZnSnS$4$, but not in Cu$2$ZnSnSe$4$, by first-principles calculations. They do not simply arise from defects at surfaces but are an intrinsic feature of Cu$2$ZnSnS$4$ surfaces. By including those states in a device model, the outcome of previously published temperature-dependent open circuit voltage measurements on Cu$2$ZnSnS$4$ solar cells can be reproduced quantitatively without necessarily assuming a cliff-like conduction band offset with the CdS buffer layer. Our first-principles calculations indicate that Zn-based alternative buffer layers are advantageous due to the ability of Zn to passivate those surface states. Focusing future research on Zn-based buffers is expected to significantly improve the open circuit voltage and efficiency of pure-sulfide Cu$2$ZnSnS$4$ solar cells.
BibTeX:
@article{Crovetto2017,
   title = {Interface band gap narrowing behind open circuit voltage losses in Cu 2 ZnSnS 4 solar cells},
   author = {Crovetto, Andrea and Palsgaard, Mattias L. N. and Gunst, Tue and Markussen, Troels and Stokbro, Kurt and Brandbyge, Mads and Hansen, Ole},
  
   journal = {Applied Physics Letters},
  
  
   volume = {110},
   number = {8},
   pages = {083903},
   year = {2017},
   keywords = {ATK,Application,QWpaper,Quantum,ZincII-VI,area:interfaces,area:molecular electronics,area:semi,band gap,semiconductorsLocalized states,solar cells},
  
   doi = {10.1063/1.4976830},
   url = {http://dx.doi.org/10.1063/1.4976830},
}
Chang-Jie Dai, Xiao-Hong Yan, Yang Xiao, Jia-Ren Yuan, Meng-Xia Bi & Jin-Sheng Liu, Substituent effect on the transport properties of dihydroazulene-based molecular optical switch: A way to tune the switching properties, Computational and Theoretical Chemistry, Vol. 1103 pp. 48--55 (2017)
Abstract    BibTeX    DOI: 10.1016/j.comptc.2016.12.039   
Abstract: The transport properties of dihydroazulene-based molecular optical switch were investigated by using first-principle calculation combined with non-equilibrium Green's function method. According to the results, the switch behavior is caused by the different localization of the frontier molecular orbitals of the isomers near the Fermi level. The effects of some substituents of Br, CH3 and OH on the transport properties of this molecular optical switch were also studied. Theoretical results indicate that the switch behavior of such molecular device is determined mainly by the position of the substituents. These results provide a detailed physical picture and a way to manipulate the current switching ratio for this molecular switch.
BibTeX:
@article{Dai2017,
   title = {Substituent effect on the transport properties of dihydroazulene-based molecular optical switch: A way to tune the switching properties},
   author = {Dai, Chang-Jie and Yan, Xiao-Hong and Xiao, Yang and Yuan, Jia-Ren and Bi, Meng-Xia and Liu, Jin-Sheng},
  
   journal = {Computational and Theoretical Chemistry},
  
  
   volume = {1103},
  
   pages = {48--55},
   year = {2017},
   keywords = {ATK,area:molecular electronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.comptc.2016.12.039},
  
}
Xinyue Dai, Lishu Zhang, Jie Li & Hui Li, Metal–Semiconductor Transition of Single-Wall Armchair Boron Nanotubes Induced by Atomic Depression, The Journal of Physical Chemistry C, Vol. 121(46), pp. 26096--26101 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.7b08309   
Abstract: First-principles density functional theory (DFT) and nonequilibrium Green's function (NEGF) are used to calculate the electronic structures and transport properties of single-wall boron nanotubes (BNTs). The performance transformation induced by the concave deformation of center atoms in the hexagon is also studied. The results indicate that the original BNTs are metals, but the distorted armchair BNTs are semiconductors. The energy gaps over 0.6 eV in the density of states (DOS) and transmission spectra of the distorted armchair BNT devices show their pronounced field effect transistor characters. Additionally, the transport properties of the original (5, 0) BNT device clearly demonstrate a slight negative differential resistance (NDR) when the voltage is 0.1–0.2 V. This paper proposes that the transition from metal to semiconductor of armchair BNTs can be realized by the depression of the boron atoms in the hexagon center. This work provides insight into the electronic transport properties of BNTs.
BibTeX:
@article{Dai2017a,
   title = {Metal–Semiconductor Transition of Single-Wall Armchair Boron Nanotubes Induced by Atomic Depression},
   author = {Dai, Xinyue and Zhang, Lishu and Li, Jie and Li, Hui},
  
   journal = {The Journal of Physical Chemistry C},
  
  
   volume = {121},
   number = {46},
   pages = {26096--26101},
   year = {2017},
   keywords = {ATK,area:nanotubes,country:China,module:NEGF,user:academic},
  
   doi = {10.1021/acs.jpcc.7b08309},
  
}
Yuan-Xiang Deng, Shi-Zhang Chen, Yun Zeng, Wu-Xing Zhou & Ke-Qiu Chen, Large spin rectifying and high-efficiency spin-filtering in superior molecular junction, Organic Electronics, Vol. 50 pp. 184--190 (2017)
Abstract    BibTeX    DOI: 10.1016/j.orgel.2017.07.046   
Abstract: By using density functional theory in combination with nonequilibrium Green's functions method, we design a molecular rectifier base on acene molecule, which is connected by the zigzag and armchair graphene nanoribbons (GNRs). The spin dependent electron transport studies show that the Large Rectification Ratios (104) and High-efficiency spin-filtering (100%) can be observed at low bias voltages. To further modulate the transport properties, we doped the device with N-pair in the different positions of acene molecule, and found that the rectification ratios are strongly dependent on the doping position. Interestingly, the perfect spin-filtering is still maintained in the doped devices. Our simulations suggest that the 4-acene supramolecular can be formed a promising nanoscale device.
BibTeX:
@article{Deng2017a,
   title = {Large spin rectifying and high-efficiency spin-filtering in superior molecular junction},
   author = {Deng, Yuan-Xiang and Chen, Shi-Zhang and Zeng, Yun and Zhou, Wu-Xing and Chen, Ke-Qiu},
  
   journal = {Organic Electronics},
  
  
   volume = {50},
  
   pages = {184--190},
   year = {2017},
   keywords = {ATK,Spin dependent electron transport,Spin rectifying,Spin-filtering effects,Superior molecular junctions,area:molecular electronics,area:spin,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.orgel.2017.07.046},
  
}
Debarati Dey, Pradipta Roy & Debashis De, Atomic scale modeling of electrically doped p-i-n FET from adenine based single wall nanotube, Journal of Molecular Graphics and Modelling, Vol. 76 pp. 118--127 (2017)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2017.06.024   
Abstract: The Field Effect Transistor (FET) characteristics has been observed from a single-walled Adenine nanotube device using Density Functional Theory associated with Non Equilibrium Green's Function based First Principle approach. This device is electrically doped which shows both n and p channel characteristics of a p-i-n FET. This device is designed and originated from a single-walled biomolecular nanotube structure. The p and n regions have been induced at the two ends of the device using electrical doping process. Thus both n and p channel current-voltage response can be obtained within a single nano-scale device at room temperature operation. The device is 3.35 nm long and 1.4 nm wide. The quasi-ballistic quantum transmission property reveals impressive and almost ideal current-voltage characteristics of the FET. Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) gap reveals the possibility of quasi-ballistic coherent transmission of the device. The electronic properties based on Molecular Projected Self-consistent Hamiltonian are analyzed using Hilbert space spanned basis functions. The maximum tunneling current observed for the bio-molecular FET is 15.9 μA for n-channel and 13.8 μA for p-channel. The device is operated in atomic scale regime with 1000 THz frequency. The present results reveal the role of quantum-ballistic tunneling phenomenon in the current-voltage characteristics and channel conductance properties of the bio nanotube structure, which is useful in future generation nano-electronics.
BibTeX:
@article{Dey2017,
   title = {Atomic scale modeling of electrically doped p-i-n FET from adenine based single wall nanotube},
   author = {Dey, Debarati and Roy, Pradipta and De, Debashis},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
  
   volume = {76},
  
   pages = {118--127},
   year = {2017},
   keywords = {ATK,Adenine,DFT,NEGF,Nanotube,area:nanotubes,country:India,module:NEGF,p-i-n FET,user:academic},
  
   doi = {10.1016/j.jmgm.2017.06.024},
  
}
Hemant Dixit, Aniruddha Konar, Rajan Pandey & Tamilmani Ethirajan, How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits?, Journal of Physics D: Applied Physics, Vol. 50(45), pp. 455103 (2017)
Abstract    BibTeX    DOI: 10.1088/1361-6463/aa8934   
Abstract: In modern integrated circuits (ICs), billions of transistors are connected to each other via thin metal layers (e.g. copper, cobalt, etc) known as interconnects. At elevated process temperatures, inter-diffusion of atomic species can occur among these metal layers, causing sub-optimal performance of interconnects, which may lead to the failure of an IC. Thus, typically a thin barrier metal layer is used to prevent the inter-diffusion of atomic species within interconnects. For ICs with sub-10 nm transistors (10 nm technology node), the design rule (thickness scaling) demands the thinnest possible barrier layer. Therefore, here we investigate the critical thickness of a titanium–nitride (TiN) barrier that can prevent the cobalt diffusion using multi-scale modeling and simulations. First, we compute the Co diffusion barrier in crystalline and amorphous TiN with the nudged elastic band method within first-principles density functional theory simulations. Later, using the calculated activation energy barriers, we quantify the Co diffusion length in the TiN metal layer with the help of kinetic Monte Carlo simulations. Such a multi-scale modelling approach yields an exact critical thickness of the metal layer sufficient to prevent the Co diffusion in IC interconnects. We obtain a diffusion length of a maximum of 2 nm for a typical process of thermal annealing at 400 °C for 30 min. Our study thus provides useful physical insights for the Co diffusion in the TiN layer and further quantifies the critical thickness (˜2 nm) to which the metal barrier layer can be thinned down for sub-10 nm ICs.
BibTeX:
@article{Dixit2017b,
   title = {How thin barrier metal can be used to prevent Co diffusion in the modern integrated circuits?},
   author = {Dixit, Hemant and Konar, Aniruddha and Pandey, Rajan and Ethirajan, Tamilmani},
  
   journal = {Journal of Physics D: Applied Physics},
  
  
   volume = {50},
   number = {45},
   pages = {455103},
   year = {2017},
   keywords = {ATK,area:Materials,area:NEB,area:film,area:interconnects,area:interfaces,area:semi,country:India,method:NEB,module:Quantum,program:Sentaurus KMC,user:industrial},
  
   doi = {10.1088/1361-6463/aa8934},
  
}
Hemant Dixit, Chengyu Niu, Mark Raymond, Vimal Kamineni, Rajan K. Pandey, Anirudhha Konar, Jody Fronheiser, Adra V. Carr, Phil Oldiges, Praneet Adusumilli, Nicholas A. Lanzillo, Xin Miao, Bhagawan Sahu & Francis Benistant, First-Principles Investigations of TiGe/Ge Interface and Recipes to Reduce the Contact Resistance, IEEE Transactions on Electron Devices, Vol. 64(9), pp. 1--6 (2017)
Abstract    BibTeX    DOI: 10.1109/TED.2017.2732063   
Abstract: The metal–semiconductor interface is fundamental to any semiconductor device and the success of advanced technology nodes critically depends upon the minimization of the contact resistance at the interface. In this paper, we calculate the electronic structure of a metal–semiconductor interface (TiGe/Ge contact) within the framework of first-principles density functional theory simulations. We report the modulation of the Schottky barrier height with respect to the different phases of TiGe metal and different crystallographic orientations of Ge substrate. We further compute the I – V characteristics of the TiGe/Ge contact with nonequilibrium Green's function formalism, using a two-terminal device configuration. The calculated transmission spectrum allows us to extract the contact resistance at the metal–semiconductor interface. Furthermore, the onset of Ohmic contact for p-doped TiGe/Ge interface is identified by studying the I – V characteristics as a function of increasing active carrier concentration. We find that a doping concentration of 1e21 is sufficient to transform the Schottky contact into Ohmic and thereby achieve a least possible contact resistance at the interfaces. Our paper thus provides useful physical insights into the nanoscale details of the TiGe/Ge interfaces and can guide further process development to minimize the contact resistance.
BibTeX:
@article{Dixit2017,
   title = {First-Principles Investigations of TiGe/Ge Interface and Recipes to Reduce the Contact Resistance},
   author = {Dixit, Hemant and Niu, Chengyu and Raymond, Mark and Kamineni, Vimal and Pandey, Rajan K. and Konar, Anirudhha and Fronheiser, Jody and Carr, Adra V and Oldiges, Phil and Adusumilli, Praneet and Lanzillo, Nicholas A and Miao, Xin and Sahu, Bhagawan and Benistant, Francis},
  
   journal = {IEEE Transactions on Electron Devices},
  
  
   volume = {64},
   number = {9},
   pages = {1--6},
   year = {2017},
   keywords = {ATK,Application,CMOS,Density functional theory,Density of states,FET,NEGF,Ohmic contact,RESISTANCE,Schottky barrier height,Schottky barriers,ab initio calculations,area:interfaces,contact resistance,current-voltage characteristics,doping,geometry optimization,germanium,industrial,local density of states,metal-semiconductor contact,titanium,transport properties},
  
   doi = {10.1109/TED.2017.2732063},
  
}
Kapildeb Dolui & Branislav K. Nikolić, Spin-memory loss due to spin-orbit coupling at ferromagnet/heavy-metal interfaces: Ab initio spin-density matrix approach, Physical Review B, Vol. 96(22), pp. 220403 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.96.220403   
Abstract: Spin-memory loss (SML) of electrons traversing ferromagnetic-metal/heavy-metal (FM/HM), FM/normal-metal (FM/NM), and HM/NM interfaces is a fundamental phenomenon that must be invoked to explain consistently large numbers of spintronic experiments. However, its strength extracted by fitting experimental data to phenomenological semiclassical theory, which replaces each interface by a fictitious bulk diffusive layer, is poorly understood from a microscopic quantum framework and/or materials properties. Here we describe an ensemble of flowing spin quantum states using spin-density matrix, so that SML is measured like any decoherence process by the decay of its off-diagonal elements or, equivalently, by the reduction of the magnitude of polarization vector. By combining this framework with density functional theory, we examine how all three components of the polarization vector change at Co/Ta, Co/Pt, Co/Cu, Pt/Cu, and Pt/Au interfaces embedded within Cu/FM/HM/Cu vertical heterostructures. In addition, we use ab initio Green's functions to compute spectral functions and spin textures over FM, HM, and NM monolayers around these interfaces which quantify interfacial spin-orbit coupling and explain the microscopic origin of SML in long-standing puzzles, such as why it is nonzero at the Co/Cu interface; why it is very large at the Pt/Cu interface; and why it occurs even in the absence of disorder, intermixing and magnons at the interface.
BibTeX:
@article{Dolui2017,
   title = {Spin-memory loss due to spin-orbit coupling at ferromagnet/heavy-metal interfaces: Ab initio spin-density matrix approach},
   author = {Dolui, Kapildeb and Nikolić, Branislav K.},
  
   journal = {Physical Review B},
  
  
   volume = {96},
   number = {22},
   pages = {220403},
   year = {2017},
   keywords = {ATK,Condensed Matter & Materials Physics,Density functional theory,First-principles calculations,Landauer formula,Magnetic multilayers,Open quantum systems & decoherence,Spin current,Spin polarization,Spin relaxation,Spin-orbit coupling,Surface states,area:interfaces,area:spin,area:spintronics,country:USA,module:NEGF,user:academic},
  
   doi = {10.1103/PhysRevB.96.220403},
  
}
Keith Doore, Matthew Cook, Eric Clausen, Pavel V. Lukashev, Tim E. Kidd & Andrew J. Stollenwerk, Electronic structure of multi-walled carbon fullerenes, Journal of Physics: Condensed Matter, Vol. 29(7), pp. 075302 (2017)
Abstract    BibTeX    DOI: 10.1088/1361-648X/aa5215   
Abstract: Despite an enormous amount of research on carbon based nanostructures, relatively little is known about the electronic structure of multi-walled carbon fullerenes, also known as carbon onions. In part, this is due to the very high computational expense involved in estimating electronic structure of large molecules. At the same time, experimentally, the exact crystal structure of the carbon onion is usually unknown, and therefore one relies on qualitative arguments only. In this work we present the results of a computational study on a series of multi-walled fullerenes and compare their electronic structures to experimental data. Experimentally, the carbon onions were fabricated using ultrasonic agitation of isopropanol alcohol and deposited onto the surface of highly ordered pyrolytic graphite using a drop cast method. Scanning tunneling microscopy images indicate that the carbon onions produced using this technique are ellipsoidal with dimensions on the order of 10 nm. The majority of differential tunneling spectra acquired on individual carbon onions are similar to that of graphite with the addition of molecular-like peaks, indicating that these particles span the transition between molecules and bulk crystals. A smaller, yet sizable number exhibited a semiconducting gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels. These results are compared with the electronic structure of different carbon onion configurations calculated using first-principles. Similar to the experimental results, the majority of these configurations are metallic with a minority behaving as semiconductors. Analysis of the configurations investigated here reveals that each carbon onion exhibiting an energy band gap consisted only of non-metallic fullerene layers, indicating that the interlayer interaction is not significant enough to affect the total density of states in these structures.
BibTeX:
@article{Doore2017,
   title = {Electronic structure of multi-walled carbon fullerenes},
   author = {Doore, Keith and Cook, Matthew and Clausen, Eric and Lukashev, Pavel V and Kidd, Tim E and Stollenwerk, Andrew J},
  
   journal = {Journal of Physics: Condensed Matter},
  
  
   volume = {29},
   number = {7},
   pages = {075302},
   year = {2017},
   keywords = {ATK,area:fullerenes,country:USA,module:Quantum,user:academic},
  
   doi = {10.1088/1361-648X/aa5215},
  
}
J.L. Du, L.Y. Zhang, E.G. Fu, X. Ding, K.Y. Yu, Y.G. Wang, Y.Q. Wang, J.K. Baldwin, X.J. Wang & P. Xu, Comparison of interface structure of BCC metallic (Fe, V and Nb) films on MgO (100) substrate, Applied Surface Science, Vol. 410 pp. 585--592 (2017)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2016.10.117   
Abstract: This study systematically investigates the interface structure of three body-centered-cubic (BCC) metallic (Fe, V and Nb) films grown on MgO(100) substrates through experiments and simulations. Orientation relationships of their interfaces with the different lattice mismatches exhibit cube-on-cube configurations. The misfit dislocations at these three interfaces exhibit different characteristics. High resolution TEM (HRTEM), combined with first principle calculations, demonstrates the O-atop match type between metal atoms and MgO substrates for the first time. The fundamental mechanism in determining the interface configuration is discussed in terms of the work of separation and delocalization of atomic charge density.
BibTeX:
@article{Du2017,
   title = {Comparison of interface structure of BCC metallic (Fe, V and Nb) films on MgO (100) substrate},
   author = {Du, J.L. and Zhang, L.Y. and Fu, E.G. and Ding, X. and Yu, K.Y. and Wang, Y.G. and Wang, Y.Q. and Baldwin, J.K. and Wang, X.J. and Xu, P.},
  
   journal = {Applied Surface Science},
  
  
   volume = {410},
  
   pages = {585--592},
   year = {2017},
   keywords = {ATK,First-principle calculation,HRTEM,Interface structure,Match type,area:film,area:interfaces,area:spin,country:China,module:Quantum,user:academic},
  
   doi = {10.1016/j.apsusc.2016.10.117},
  
}
S. Fan, I. Manuel, Amal Al-Wahish, K.R. O'Neal, K.A. Smith, C.J. Won, J.W. Kim, S.-W. Cheong, J.T. Haraldsen & J.L. Musfeldt, Electronic chirality in the metallic ferromagnet Fe1/3TaS2, Physical Review B, Vol. 96 pp. 205119 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.96.205119   
Abstract: We bring together optical spectroscopy and first-principles calculations to reveal the electronic properties of the chiral ferromagnet Fe 1 / 3 TaS 2 . Signatures of chirality are superimposed upon a complex free-carrier response that emanates from both Ta and Fe bands. These include a honeycomb charge density pattern in the Fe layer and a hole → electron pocket crossover at the K point, low-energy excitations between spin split bands that cross the Fermi surface, and clustered rather than well-separated on-site and charge-transfer excitations. These findings advance the understanding of intercalation and symmetry breaking on the fundamental excitations in metallic chalcogenides.
BibTeX:
@article{Fan2017,
   title = {Electronic chirality in the metallic ferromagnet Fe1/3TaS2},
   author = {Fan, S. and Manuel, I. and Al-Wahish, Amal and O'Neal, K. R. and Smith, K. A. and Won, C. J. and Kim, J. W. and Cheong, S.-W. and Haraldsen, J. T. and Musfeldt, J. L.},
  
   journal = {Physical Review B},
  
  
   volume = {96},
  
   pages = {205119},
   year = {2017},
   keywords = {ATK,Band structure methods,Condensed Matter & Materials Physics,Density of states,Electronic structure,First-principles calculations,Metals,Optical conductivity,Reflectivity,country:USA,user:academic},
  
   doi = {10.1103/PhysRevB.96.205119},
  
}
Zhi Qiang Fan, Xiang Wei Jiang, Zhongming Wei, Jun Wei Luo & Shu Shen Li, Tunable Electronic Structures of GeSe Nanosheets and Nanoribbons, Journal of Physical Chemistry C, Vol. 121(26), pp. 14373--14379 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.7b04607   
Abstract: Germanium selenide (GeSe) is an isoelectronic analogue of phosphorene, which has been studied widely in recent experiments. In this paper, we have investigated tunable electronic structures and transport properties of 2D and quasi-1D GeSe by using a self-consistent ab initio approach. The calculated band structures show stretching and compression in the zigzag direction and stretching in the armchair direction, and all can enlarge the band gap of 2D GeSe nanosheet. However, the compression in the armchair direction will reduce the band gap of the 2D GeSe nanosheet. In addition, appropriate compressions in both directions can change the 2D GeSe nanosheet from indirect band gap to direct band gap. When the 2D GeSe nanosheet is cut into a quasi-1D nanoribbon, the band structures can be modulated by the ribbon width and the passivation. The unpassivated zigzag GeSe nanoribbons are metals regardless of the ribbon width. The H-passivated zigzag GeSe nanoribbons are semiconductors with direct band gaps, and the band gaps decrease with increasing ribbon width. The unpassivated armchair GeSe nanoribbons are semiconductors with direct band gaps, and H-passivated armchair GeSe nanoribbons are semiconductors with indirect band gaps. Their band gaps all decrease with increasing ribbon width. In addition, we find that the in-plane contact structure of the unpassivated zigzag GeSe nanoribbon and H-passivated zigzag GeSe nanoribbon can lead to the formation of a Schottky barrier, which results in rectifying current–voltage characteristics.
BibTeX:
@article{Fan2017b,
   title = {Tunable Electronic Structures of GeSe Nanosheets and Nanoribbons},
   author = {Fan, Zhi Qiang and Jiang, Xiang Wei and Wei, Zhongming and Luo, Jun Wei and Li, Shu Shen},
  
   journal = {Journal of Physical Chemistry C},
  
  
   volume = {121},
   number = {26},
   pages = {14373--14379},
   year = {2017},
   keywords = {ATK},
  
   doi = {10.1021/acs.jpcc.7b04607},
  
}
Zhi-Qiang Fan, Xiang-Wei Jiang, Jun-Wei Luo, Li-Ying Jiao, Ru Huang, Shu-Shen Li & Lin-Wang Wang, In-plane Schottky-barrier field-effect transistors based on 1 T /2 H heterojunctions of transition-metal dichalcogenides, Physical Review B, Vol. 96(16), pp. 165402 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.96.165402   
Abstract: As Moore's law approaches its end, two-dimensional (2D) materials are intensely studied for their potentials as one of the “More than Moore' (MM) devices. However, the ultimate performance limits and the optimal design parameters for such devices are still unknown. One common problem for the 2D-material-based device is the relative weak on-current. In this study, two-dimensional Schottky-barrier field-effect transistors (SBFETs) consisting of in-plane heterojunctions of 1T metallic-phase and 2H semiconducting-phase transition-metal dichalcogenides (TMDs) are studied following the recent experimental synthesis of such devices at a much larger scale. Our ab initio simulation reveals the ultimate performance limits of such devices and offers suggestions for better TMD materials. Our study shows that the Schottky-barrier heights (SBHs) of the in-plane 1T/2H contacts are smaller than the SBHs of out-of-plane contacts, and the contact coupling is also stronger in the in-plane contact. Due to the atomic thickness of the monolayer TMD, the average subthreshold swing of the in-plane TMD-SBFETs is found to be close to the limit of 60 mV/dec, and smaller than that of the out-of-plane TMD-SBFET device. Different TMDs are considered and it is found that the in-plane WT e 2 − SBFET provides the best performance and can satisfy the performance requirement of the sub-10-nm high-performance transistor outlined by the International Technology Roadmap for Semiconductors, and thus could be developed into a viable sub-10-nm MM device in the future.
BibTeX:
@article{Fan2017e,
   title = {In-plane Schottky-barrier field-effect transistors based on 1 T /2 H heterojunctions of transition-metal dichalcogenides},
   author = {Fan, Zhi-Qiang and Jiang, Xiang-Wei and Luo, Jun-Wei and Jiao, Li-Ying and Huang, Ru and Li, Shu-Shen and Wang, Lin-Wang},
  
   journal = {Physical Review B},
  
  
   volume = {96},
   number = {16},
   pages = {165402},
   year = {2017},
   keywords = {ATK,Conductivity,Electronic structure,Field-effect transistors,Heterostructures,Nonequilibrium Green's function,Thermionic emission,area:2dmat,area:interfaces,country:China,module:NEGF,transition-metal dichalcogenide,user:academic},
  
   doi = {10.1103/PhysRevB.96.165402},
  
}
Zhi-Qiang Fan, Xiang-Wei Jiang, Zhongming Wei, Jun-Wei Luo & Shu-Shen Li, Tunable Electronic Structures of GeSe Nanosheets and Nanoribbons, The Journal of Physical Chemistry C, Vol. 121(26), pp. 14373--14379 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.7b04607   
Abstract: Germanium selenide (GeSe) is an isoelectronic analogue of phosphorene, which has been studied widely in recent experiments. In this paper, we have investigated tunable electronic structures and transport properties of 2D and quasi-1D GeSe by using a self-consistent ab initio approach. The calculated band structures show stretching and compression in the zigzag direction and stretching in the armchair direction, and all can enlarge the band gap of 2D GeSe nanosheet. However, the compression in the armchair direction will reduce the band gap of the 2D GeSe nanosheet. In addition, appropriate compressions in both directions can change the 2D GeSe nanosheet from indirect band gap to direct band gap. When the 2D GeSe nanosheet is cut into a quasi-1D nanoribbon, the band structures can be modulated by the ribbon width and the passivation. The unpassivated zigzag GeSe nanoribbons are metals regardless of the ribbon width. The H-passivated zigzag GeSe nanoribbons are semiconductors with direct band gaps, and the band gaps decrease with increasing ribbon width. The unpassivated armchair GeSe nanoribbons are semiconductors with direct band gaps, and H-passivated armchair GeSe nanoribbons are semiconductors with indirect band gaps. Their band gaps all decrease with increasing ribbon width. In addition, we find that the in-plane contact structure of the unpassivated zigzag GeSe nanoribbon and H-passivated zigzag GeSe nanoribbon can lead to the formation of a Schottky barrier, which results in rectifying current–voltage characteristics.
BibTeX:
@article{Fan2017d,
   title = {Tunable Electronic Structures of GeSe Nanosheets and Nanoribbons},
   author = {Fan, Zhi-Qiang and Jiang, Xiang-Wei and Wei, Zhongming and Luo, Jun-Wei and Li, Shu-Shen},
  
   journal = {The Journal of Physical Chemistry C},
  
  
   volume = {121},
   number = {26},
   pages = {14373--14379},
   year = {2017},
   keywords = {ATK,area:2dmat,country:China,module:NEGF,user:academic},
  
   doi = {10.1021/acs.jpcc.7b04607},
  
}
Zhi-Qiang Fan, Wei-Yu Sun, Xiang-Wei Jiang, Zhen-Hua Zhang, Xiao-Qing Deng, Gui-Ping Tang, Hai-Qing Xie & Meng-Qiu Long, Redox control of magnetic transport properties of a single anthraquinone molecule with different contacted geometries, Carbon, Vol. 113 pp. 18--25 (2017)
Abstract    BibTeX    DOI: 10.1016/j.carbon.2016.11.021   
Abstract: Controlling magnetic transport through a single molecule remains one of the most fundamental challenges of spin electronics. Here, we investigate the effects of the redox reaction on the magnetic transport properties of a single anthraquinone (AQ) molecule connected to zigzag graphene nanoribbon electrodes by using the non-equilibrium Green's function formalism with density functional theory. Two kinds of contacted types, isomeric AQ-14 and AQ-15, are considered in this work. The results show the excellent spin-filtering with 100% spin filtering efficiency can be found in AQ-14 molecular device. Redox reaction on the molecule doesn't affect its spin filtering behavior. After the contacted type changing, the spin-filtering behavior is only found in AQ-15 molecular device at the reduced state. When the molecule is oxidized, the α-spin current of the device is reduced dramatically leading to the absence of the spin-filtering behavior. More importantly, the on-off of the α-spin electronic conductance of AQ-15 induced by redox reaction can allow it be designed as a spin current switching.
BibTeX:
@article{Fan2017a,
   title = {Redox control of magnetic transport properties of a single anthraquinone molecule with different contacted geometries},
   author = {Fan, Zhi-Qiang and Sun, Wei-Yu and Jiang, Xiang-Wei and Zhang, Zhen-Hua and Deng, Xiao-Qing and Tang, Gui-Ping and Xie, Hai-Qing and Long, Meng-Qiu},
  
   journal = {Carbon},
  
  
   volume = {113},
  
   pages = {18--25},
   year = {2017},
   keywords = {ATK,area:graphene,area:molecular electronics,area:spin,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.carbon.2016.11.021},
  
}
Shenyan Feng, Qiaoxuan Zhang, Jie Yang, Ming Lei & Ruge Quhe, Tunneling field effect transistors based on in-plane and vertical layered phosphorus heterostructures∗, Chinese Physics B, Vol. 26(9), pp. 097401 (2017)
Abstract    BibTeX    DOI: 10.1088/1674-1056/26/9/097401   
Abstract: Tunneling field effect transistors (TFETs) based on two-dimensional materials are promising contenders to the traditional metal oxide semiconductor field effect transistor, mainly due to potential applications in low power devices. Here, we investigate the TFETs based on two different integration types: in-plane and vertical heterostructures composed of two kinds of layered phosphorous (β-P and δ-P) by ab initio quantum transport simulations. NDR effects have been observed in both in-plane and vertical heterostructures, and the effects become significant with the highest peak-to-valley ratio (PVR) when the intrinsic region length is near zero. Compared with the in-plane TFET based on β-P and δ-P, better performance with a higher on/off current ratio of ˜ 106 and a steeper subthreshold swing (SS) of ˜ 23 mV/dec is achieved in the vertical TFET. Such differences in the NDR effects, on/off current ratio and SS are attributed to the distinct interaction nature of the β-P and δ-P layers in the in-plane and vertical heterostructures.
BibTeX:
@article{Feng2017,
   title = {Tunneling field effect transistors based on in-plane and vertical layered phosphorus heterostructures∗},
   author = {Feng, Shenyan and Zhang, Qiaoxuan and Yang, Jie and Lei, Ming and Quhe, Ruge},
  
   journal = {Chinese Physics B},
  
  
   volume = {26},
   number = {9},
   pages = {097401},
   year = {2017},
   keywords = {ATK,negative differential resistance effect,on/off current ratio,subthreshold swing,tunneling field effect transistors},
  
   doi = {10.1088/1674-1056/26/9/097401},
  
}
Mahdi Ghorbani-Asl, Silvan Kretschmer, Douglas E. Spearot & Arkady V. Krasheninnikov, Two-dimensional MoS 2 under ion irradiation: from controlled defect production to electronic structure engineering, 2D Materials, Vol. 4(2), pp. 025078 (2017)
Abstract    BibTeX    DOI: 10.1088/2053-1583/aa6b17   
Abstract: Two-dimensional (2D) transition metal dichalcogenides (TMDs), like MoS 2 , have unique electronic and optical properties, which can further be tuned using ion bombardment and post-synthesis ion-beam mediated methods combined with exposure of the irradiated sample to precursor gases. The optimization of these techniques requires a complete understanding of the response of 2D TMDs to ion irradiation, which is affected by the reduced dimensionality of the system. By combining analytical potential molecular dynamics with first-principles calculations, we study the production of defects in free-standing MoS 2 sheets under noble gas ion irradiation for a wide range of ion energies when nuclear stopping dominates, and assess the probabilities for different defects to appear. We show that depending on the incident angle, ion type and energy, sulfur atoms can be sputtered away predominantly from the top or bottom layers, creating unique opportunities for engineering mixed MoSX compounds where X are chemical elements from group V or VII. We study the electronic structure of such systems, demonstrate that they can be metals, and finally discuss how metal/semiconductor/metal junctions, which exhibit negative differential resistance, can be designed using focused ion beams combined with the exposure of the system to fluorine.
BibTeX:
@article{2053-1583-4-2-025078,
   title = {Two-dimensional MoS 2 under ion irradiation: from controlled defect production to electronic structure engineering},
   author = {Ghorbani-Asl, Mahdi and Kretschmer, Silvan and Spearot, Douglas E and Krasheninnikov, Arkady V},
  
   journal = {2D Materials},
  
  
   volume = {4},
   number = {2},
   pages = {025078},
   year = {2017},
   keywords = {area:2dmat,country:Germany,user:academic},
  
   doi = {10.1088/2053-1583/aa6b17},
  
}
Tue Gunst, Kristen Kaasbjerg & Mads Brandbyge, Flexural-Phonon Scattering Induced by Electrostatic Gating in Graphene, Physical Review Letters, Vol. 118(4), pp. 046601 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevLett.118.046601   
Abstract: Graphene has an extremely high carrier mobility partly due to its planar mirror symmetry inhibiting scattering by the highly occupied acoustic flexural phonons. Electrostatic gating of a graphene device can break the planar mirror symmetry, yielding a coupling mechanism to the flexural phonons.We examine the effect of the gate-induced one-phonon scattering on the mobility for several gate geometries and dielectric environments using first-principles calculations based on density functional theory and the Boltzmann equation. We demonstrate that this scattering mechanism can be a mobility-limiting factor, and show how the carrier density and temperature scaling of the mobility depends on the electrostatic environment. Our findings may explain the high deformation potential for in-plane acoustic phonons extracted from experiments and, furthermore, suggest a direct relation between device symmetry and resulting mobility.
BibTeX:
@article{Gunst2017b,
   title = {Flexural-Phonon Scattering Induced by Electrostatic Gating in Graphene},
   author = {Gunst, Tue and Kaasbjerg, Kristen and Brandbyge, Mads},
  
   journal = {Physical Review Letters},
  
  
   volume = {118},
   number = {4},
   pages = {046601},
   year = {2017},
   keywords = {ATK,Graphene,Transport properties,area:edevices,area:graphene,conductivity,country:Denmark,electron-phonon coupling,module:NEGF,user:academic},
  
   doi = {10.1103/PhysRevLett.118.046601},
  
}
Tue Gunst, Troels Markussen, Mattias L.N. Palsgaard, Kurt Stokbro & Mads Brandbyge, First-principles electron transport with phonon coupling: Large scale at low cost, Physical Review B, Vol. 96 pp. 161404 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.96.161404   
Abstract: Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special thermal displacement" (STD) of the atomic coordinates at almost the same cost as elastic transport calculations. We apply the method to ultra-scaled silicon devices and demonstrate the importance of phonon-assisted band-to-band and source-to-drain tunneling. In a diode the phonons lead to a rectification ratio suppression in good agreement with experiments, while in an ultra-thin body transistor the phonons increase off-currents by four orders of magnitude, and the subthreshold swing by a factor of four, in agreement with perturbation theory.
BibTeX:
@article{Gunst2017,
   title = {First-principles electron transport with phonon coupling: Large scale at low cost},
   author = {Gunst, Tue and Markussen, Troels and Palsgaard, Mattias L.N. and Stokbro, Kurt and Brandbyge, Mads},
  
   journal = {Physical Review B},
  
  
   volume = {96},
  
   pages = {161404},
   year = {2017},
   keywords = {ATK,devices,electron-phonon coupling,nanostructures,transistors},
  
   doi = {10.1103/PhysRevB.96.161404},
  
}
S. Hahn, A. Schulze, M. Böhme, T. Hahn & M.F.-X. Wagner, Thin NiTi Films Deposited on Graphene Substrates, Shape Memory and Superelasticity, Vol. 3(1), pp. 1--8 (2017)
Abstract    BibTeX    DOI: 10.1007/s40830-016-0089-5   
Abstract: We present experimental results on the deposition of Nickel Titanium (NiTi) films on graphene substrates using a PVD magnetron sputter process. Characterization of the 2–4 micron thick NiTi films by electron microscopy, electron backscatter diffraction, and transmission electron microscopy shows that grain size and orientation of the thin NiTi films strongly depend on the type of combination of graphene and copper layers below. Our experimental findings are supported by density functional theory calculations: a theoretical estimation of the binding energies of different NiTi–graphene interfaces is in line with the experimentally determined microstructural features of the functional NiTi top layer.
BibTeX:
@article{Hahn2017,
   title = {Thin NiTi Films Deposited on Graphene Substrates},
   author = {Hahn, S. and Schulze, A. and Böhme, M. and Hahn, T. and Wagner, M. F.-X.},
  
   journal = {Shape Memory and Superelasticity},
  
  
   volume = {3},
   number = {1},
   pages = {1--8},
   year = {2017},
   keywords = {DFT,Graphene,Microstructure,NiTi,Texture,VNL,area:film,area:graphene,country:Germany,module:VNL,user:academic},
  
   doi = {10.1007/s40830-016-0089-5},
  
}
Jiangchao Han, Yulin Feng, Kailun Yao & G.Y. Gao, Spin transport properties based on spin gapless semiconductor CoFeMnSi, Applied Physics Letters, Vol. 111(13), pp. 132402 (2017)
Abstract    BibTeX    DOI: 10.1063/1.4999288   
Abstract: Spin gapless semiconductors have been regarded as the most promising candidates for spin injection materials due to the complete (100%) spin polarization and the conductivity between half-metals and semiconductors. To explore the potential spintronic applications of the quaternary Heusler alloy CoFeMnSi (CFMS), a recently fabricated spin gapless semiconductor with a high Curie temperature of 620 K, we design the GaAs/CFMS heterostructure and the CFMS/GaAs/CFMS magnetic tunnel junction (MTJ). It is found from the first-principles calculations combined with nonequilibrium Green's function that the heterostructure exhibits an excellent spin filtering effect and spin diode effect and the MTJ has a large tunnel magnetoresistance ratio (up to 2 × 103), which are explained from the calculated spin-dependent band structure and transmission spectrum. These perfect spin transport characteristics make CFMS a promising candidate for spintronic applications.
BibTeX:
@article{Han2017a,
   title = {Spin transport properties based on spin gapless semiconductor CoFeMnSi},
   author = {Han, Jiangchao and Feng, Yulin and Yao, Kailun and Gao, G. Y.},
  
   journal = {Applied Physics Letters},
  
  
   volume = {111},
   number = {13},
   pages = {132402},
   year = {2017},
   keywords = {ATK,Ab initio calculations,Amorphous metals,Band structure,Heterojunctions,Magnetic ordering,Magnetic tunnel junctions,Phase transitions,Spintronic devices,area:spintronics,country:China,module:NEGF,user:academic},
  
   doi = {10.1063/1.4999288},
  
}
Qin Han, Zhenghui Liu, Liping Zhou, Yiqing Yu & Xuemei Wu, Effect of tubular chiralities of single-walled ZnO nanotubes on electronic transport, Physica E: Low-dimensional Systems and Nanostructures, Vol. 88 pp. 149--156 (2017)
Abstract    BibTeX    DOI: 10.1016/j.physe.2017.01.004   
Abstract: The electronic transport properties of single-walled ZnO nanotubes with different chiralities are investigated by nonequilibrium Green's function combined with density functional theory. In this paper we consider three representative ZnO nanotubes, namely (3, 3) armchair, (5, 0) zigzag, and (4, 2) chiral, with a similar diameter of about 5.4 Å. Short nanotubes exhibit good conductance behavior. As the tube length increases, the conductance decreases at low bias and the nanotubes indicate semiconducting behavior. The current-voltage characteristics of the nanotubes longer than 3 nm depend weakly on the length of the tubes. The armchair and chiral ZnO nanotubes with the same length and diameter have almost overlapped current-voltage curves. The electron transport behaviors are analyzed in terms of the transmission spectra, density of states and charge population of these nanotubes. The results indicate that the resonant peaks above the Fermi level are responsible for electric currents. However, the zigzag ZnO nanotubes exhibit asymmetric current-voltage curves attributed to the built-in polarization field and give larger current than the armchair and chiral nanotubes at the same bias. The features explored here strongly suggest that the ZnO nanotubes are stable, flexible structures, which are valuable in Nano-Electromechanical System.
BibTeX:
@article{Han2017,
   title = {Effect of tubular chiralities of single-walled ZnO nanotubes on electronic transport},
   author = {Han, Qin and Liu, Zhenghui and Zhou, Liping and Yu, Yiqing and Wu, Xuemei},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
  
   volume = {88},
  
   pages = {149--156},
   year = {2017},
   keywords = {ATK,Chirality,Transport properties,ZnO nanotubes,area:nanowires,country:China,module:NEGF,user:academic},
  
   doi = {10.1016/j.physe.2017.01.004},
  
}
Naoki Harada, Hideyuki Jippo & Shintaro Sato, Theoretical study on high-frequency graphene-nanoribbon heterojunction backward diode, Applied Physics Express, Vol. 10(7), pp. 074001 (2017)
Abstract    BibTeX    DOI: 10.7567/APEX.10.074001   
Abstract: We propose and analyze a heterojunction backward diode for millimeter- or terahertz-wave detection using edge-modified graphene nanoribbons (GNRs). According to the electron-affinity difference between a hydrogen-terminated GNR and a fluorine-terminated GNR, it is possible to construct a staggered-type lateral heterojunction diode. First-principles calculations reveal that because of band-to-band tunneling, the diode has a nonlinear current of the order of kA/m. The small junction area contributes to the reduction of the intrinsic junction capacitance. Equivalent-circuit analyses show that when the total capacitance is reduced below 100 aF, the diode exhibits a voltage sensitivity of 3.79 × 103 V/W at 300 GHz.
BibTeX:
@article{Harada2017,
   title = {Theoretical study on high-frequency graphene-nanoribbon heterojunction backward diode},
   author = {Harada, Naoki and Jippo, Hideyuki and Sato, Shintaro},
  
   journal = {Applied Physics Express},
  
  
   volume = {10},
   number = {7},
   pages = {074001},
   year = {2017},
   keywords = {ATK,area:graphene,country:Japan,module:NEGF,user:industrial},
  
   doi = {10.7567/APEX.10.074001},
  
}
Fa-Fei Hu, Hong-Yu Tang, Chun-Jian Tan, Huai-Yu Ye, Xian-Ping Chen & Guo-Qi Zhang, Nitrogen Dioxide Gas Sensor Based on Monolayer SnS: A First-Principle Study, IEEE Electron Device Letters, Vol. 38(7), pp. 983--986 (2017)
Abstract    BibTeX    DOI: 10.1109/LED.2017.2709247   
Abstract: The sensing behavior of monolayer tin sulfide (SnS) for four gas molecules (NH3, NO2, CO, and H2O) are studied by the first-principle calculation based on density-functional theory. We calculate adsorption energy, adsorption distance, and Hirshfeld charge to estimate the adsorption ability of monolayer SnS for these gas molecules. The results demonstrate that all the gas molecules show physisorption nature. We further calculate the current-voltage (I-V) curves using the nonequilibrium Green's function formalism for evaluating the NO2 gas sensing properties. The monolayer SnS is found to be strongly sensitive to NO2 molecule dependent on moderate adsorption energy, excellent charge transfer, and significant change of I-V property before and after gas adsorption. Therefore, we suggest that monolayer SnS can be a prominent candidate for application as NO2 gas sensor.
BibTeX:
@article{Hu2017,
   title = {Nitrogen Dioxide Gas Sensor Based on Monolayer SnS: A First-Principle Study},
   author = {Hu, Fa-Fei and Tang, Hong-Yu and Tan, Chun-Jian and Ye, Huai-Yu and Chen, Xian-Ping and Zhang, Guo-Qi},
  
   journal = {IEEE Electron Device Letters},
  
  
   volume = {38},
   number = {7},
   pages = {983--986},
   year = {2017},
   keywords = {ATK,Density-functional theory,gas sensor,monolayer SnS,nitrogen dioxide},
  
   doi = {10.1109/LED.2017.2709247},
  
}
Shashank V. Inge, Neeraj K. Jaiswal & Pravin N. Kondekar, Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation, Advanced Materials Interfaces, Vol. 4(19), pp. 1700400 (2017)
Abstract    BibTeX    DOI: 10.1002/admi.201700400   
Abstract: Gallium nitride (GaN) is a commonly used material for the high power electronic devices. Its 2D analog (layered GaN) can be a promising material in low power applications due to its flexible bandgap. This study investigates the structural stability, electronic and transport properties of zigzag edged GaN nanoribbons (ZGaNNRs), considering various edge passivations to gauge its potential for beyond silicon electronic devices. Present density functional theory based calculations reveal that metallic/semiconducting nature can be obtained in ZGaNNRs via controlled edge fluorination. Interestingly, F passivated ZGaNNRs are found to be most stable, making them preferable for practical applications. The proposed two terminal device exhibits a negative differential resistance behavior/switching characteristic with sufficiently large peak to valley current ratio/threshold voltage on the order of 102–1014/2.8–3.6 V which is a function of selective edge passivation. Present results can find practical applications in oscillators, memory circuits, and fast switching devices.
BibTeX:
@article{Inge2017,
   title = {Realizing Negative Differential Resistance/Switching Phenomena in Zigzag GaN Nanoribbons by Edge Fluorination: A DFT Investigation},
   author = {Inge, Shashank V. and Jaiswal, Neeraj K. and Kondekar, Pravin N.},
  
   journal = {Advanced Materials Interfaces},
  
  
   volume = {4},
   number = {19},
   pages = {1700400},
   year = {2017},
   keywords = {ATK,GaN,area:2dmat,country:India,density functional theory,electronic structure,module:NEGF,nanoribbons,negative differential resistance,user:academic},
  
   doi = {10.1002/admi.201700400},
  
}
Prateek Jain, Priyank Rastogi, Chandan Yadav, Amit Agarwal & Yogesh Singh Chauhan, Band-to-band tunneling in Γ valley for Ge source lateral tunnel field effect transistor: Thickness scaling, Journal of Applied Physics, Vol. 122(1), pp. 014502 (2017)
Abstract    BibTeX    DOI: 10.1063/1.4991482   
Abstract: The direct and indirect valleys in Germanium (Ge) are separated by a very small offset, which opens up the prospect of direct tunneling in the Γ valley of an extended Ge source tunnel field effect transistor (TFET). We explore the impact of thickness scaling of extended Ge source lateral TFET on the band to band tunneling (BTBT) current. The Ge source is extended inside the gate by 2 nm to confine the tunneling in Ge only. We observe that as the thickness is scaled, the band alignment at the Si/Ge heterojunction changes significantly, which results in an increase in Ge to Si BTBT current. Based on density functional calculations, we first obtain the band structure parameters (bandgap, effective masses, etc.) for the Ge and Si slabs of varying thickness, and these are then used to obtain the thickness dependent Kane's BTBT tunneling parameters. We find that electrostatics improves as the thickness is reduced in the ultra-thin Ge film (≤≤10 nm). The ON current degrades as we scale down in thickness; however, the subthreshold slope (SSAVGSSAVG) improves remarkably with thickness scaling due to subsurface BTBT. We predict that 8 nm thin devices offer the best option for optimized ON current and SSAVG.
BibTeX:
@article{Jain2017,
   title = {Band-to-band tunneling in Γ valley for Ge source lateral tunnel field effect transistor: Thickness scaling},
   author = {Jain, Prateek and Rastogi, Priyank and Yadav, Chandan and Agarwal, Amit and Chauhan, Yogesh Singh},
  
   journal = {Journal of Applied Physics},
  
  
   volume = {122},
   number = {1},
   pages = {014502},
   year = {2017},
   keywords = {ATK,Band structure,Effective mass,Metalloids,Thin films,Tunneling,area:edevices,country:India,module:Quantum,user:academic},
  
   doi = {10.1063/1.4991482},
  
}
Neeraj K. Jaiswal, Tailoring the electronic properties of zigzag graphene nanoribbons via sp 2 /sp 3 edge functionalization with H/F, Organic Electronics, Vol. 51 pp. 25--37 (2017)
Abstract    BibTeX    DOI: 10.1016/j.orgel.2017.09.002   
Abstract: Functionalizing the edges of graphene nanoribbons (GNR) plays a vital role to alter their electronic properties. In present work, the effect of sp2∕sp3 edge functionalization of zigzag GNR (ZGNR) via H/F is investigated to reveal their structural stability and spin dependent electronic properties. Depending upon the way of functionalization, nanoribbons under considerations are categorized in three groups viz. Group A: one edge is sp2 functionalized while other edge is sp3 functionalized, Group B: both the edges are sp3 functionalized and Group C: both edges are sp3 functionalized, however, number of H and F atoms are different. All the group A and group C structures settled in magnetic ground state while group B nanoribbons are all nonmagnetic except F2-ZGNR-H2 which prefers ferromagnetic state. Further, it is noticed that F functionalization enhances the stability and is equivalent to p-type doping of nanoribbon along with affecting the electronic properties significantly. Interestingly, for selective structures, magnetic ground state has been obtained and the observed magnetic stabilization is found to be greater than room temperature thermal excitations which ensures the potential of considered ZGNR for practical applications. Present findings provide a viable way for tailoring the spintronic properties of ZGNR and absolute shifting of Fermi level which can play a crucial role for designing future nano-devices.
BibTeX:
@article{Jaiswal2017a,
   title = {Tailoring the electronic properties of zigzag graphene nanoribbons via sp 2 /sp 3 edge functionalization with H/F},
   author = {Jaiswal, Neeraj K.},
  
   journal = {Organic Electronics},
  
  
   volume = {51},
  
   pages = {25--37},
   year = {2017},
   keywords = {ATK,Binding energy,Electronic structure,Fluorine,Graphene nanoribbon,Half metal,area:graphene,country:India,module:Quantum,user:academic},
  
   doi = {10.1016/j.orgel.2017.09.002},
  
}
Neeraj K. Jaiswal, Neha Tyagi, Amit Kumar & Pankaj Srivastava, Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation, Applied Surface Science, Vol. 396 pp. 471--479 (2017)
Abstract    BibTeX    DOI: 10.1016/j.apsusc.2016.10.178   
Abstract: Half metals are the primary ingredients for the realization of novel spintronic devices. In the present work, by employing density functional theory based first-principles calculation, we predict half metallic behavior in fluorine passivated zigzag graphene nanoribbons (F-ZGNR). Four different structures have been investigated viz. one edge F passivated ZGNR (F-ZGNR-1), both edges F passivated ZGNR (F-ZGNR-2), F passivation on alternate sites in first configuration (alt-1) and F passivation on alternate sites in second configuration (alt-2). Interestingly, it is noticed that F passivation is analogous to H passivation (pristine), however, F-ZGNR are reckoned energetically more stable than pristine ones. An spin induced band gap is noticed for all F-ZGNR irrespective of their widths although its magnitude is slightly less than the pristine counterparts. With an external transverse electric field, ribbons undergo semiconducting to half metallic transformation. The observed half metallic character with enhanced stability present F-ZGNR as a better candidate than pristine ZGNR towards the realization of upcoming spintronic devices.
BibTeX:
@article{Jaiswal2017,
   title = {Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation},
   author = {Jaiswal, Neeraj K. and Tyagi, Neha and Kumar, Amit and Srivastava, Pankaj},
  
   journal = {Applied Surface Science},
  
  
   volume = {396},
  
   pages = {471--479},
   year = {2017},
   keywords = {ATK,Electronic structure,Fluorine,Graphene nanoribbon,Half-metal,area:graphene,area:spin,area:spintronics,country:India,module:Quantum,user:academic},
  
   doi = {10.1016/j.apsusc.2016.10.178},
  
}
Young In Jhon, Joonhoi Koo, Babak Anasori, Minah Seo, Ju Han Lee, Yury Gogotsi & Young Min Jhon, Metallic MXene Saturable Absorber for Femtosecond Mode-Locked Lasers, Advanced Materials, Vol. 29(40), pp. 1702496 (2017)
Abstract    BibTeX    DOI: 10.1002/adma.201702496   
Abstract: 2D transition metal carbides, nitrides, and carbonitides called MXenes have attracted much attention due to their outstanding properties. However, MXene's potential in laser technology is not explored. It is demonstrated here that Ti3CN, one of MXene compounds, can serve as an excellent mode-locker that can produce femtosecond laser pulses from fiber cavities. Stable laser pulses with a duration as short as 660 fs are readily obtained at a repetition rate of 15.4 MHz and a wavelength of 1557 nm. Density functional theory calculations show that Ti3CN is metallic, in contrast to other 2D saturable absorber materials reported so far to be operative for mode-locking. 2D structural and electronic characteristics are well conserved in their stacked form, possibly due to the unique interlayer coupling formed by MXene surface termination groups. Noticeably, the calculations suggest a promise of MXenes in broadband saturable absorber applications due to metallic characteristics, which agrees well with the experiments of passively Q-switched lasers using Ti3CN at wavelengths of 1558 and 1875 nm. This study provides a valuable strategy and intuition for the development of nanomaterial-based saturable absorbers opening new avenues toward advanced photonic devices based on MXenes.
BibTeX:
@article{Jhon2017,
   title = {Metallic MXene Saturable Absorber for Femtosecond Mode-Locked Lasers},
   author = {Jhon, Young In and Koo, Joonhoi and Anasori, Babak and Seo, Minah and Lee, Ju Han and Gogotsi, Yury and Jhon, Young Min},
  
   journal = {Advanced Materials},
  
  
   volume = {29},
   number = {40},
   pages = {1702496},
   year = {2017},
   keywords = {2D materials,ATK,MXenes,Ti3CN,area:2dmat,area:spin,country:South Korea,femtosecond lasers,module:Quantum,saturable absorptions,user:academic},
  
   doi = {10.1002/adma.201702496},
  
}
Hao Jiang & Derek A. Stewart, Using Dopants to Tune Oxygen Vacancy Formation in Transition Metal Oxide Resistive Memory, (2017)
Abstract    BibTeX    DOI: 10.1021/acsami.7b00139   
Abstract: Introducing dopants is an important way to tailor and improve electronic properties of transition metal oxides used as high-k dielectric thin films and resistance switching layers in leading memory technologies, such as dynamic and resistive random access memory (ReRAM). Ta2O5 has recently received increasing interest because Ta2O5-based ReRAM demonstrates high switching speed, long endurance, and low operating voltage. However, advances in optimizing device characteristics with dopants have been hindered by limited and contradictory experiments in this field. We report on a systematic study on how various metal dopants affect oxygen vacancy formation in crystalline and amorphous Ta2O5 from first principles. We find that isoelectronic dopants and weak n-type dopants have little impact on neutral vacancy formation energy and that p-type dopants can lower the formation energy significantly by introducing holes into the system. In contrast, n-type dopants have a deleterious effect and actually increase the formation energy for charged oxygen vacancies. Given the similar doping trend reported for other binary transition metal oxides, this doping trend should be universally valid for typical binary transition metal oxides. Based on this guideline, we propose that p-type dopants (Al, Hf, Zr, and Ti) can lower the forming/set voltage and improve retention properties of Ta2O5 ReRAM.
BibTeX:
@article{Jiang2017,
   title = {Using Dopants to Tune Oxygen Vacancy Formation in Transition Metal Oxide Resistive Memory},
   author = {Jiang, Hao and Stewart, Derek A},
  
  
  
  
  
  
  
   year = {2017},
   keywords = {ATK,Application,Molecular dynamics,atkclassical,dopant,formation energy,industrial,oxygen vacancy,resistive ram,tantalum oxide},
  
   doi = {10.1021/acsami.7b00139},
  
}
Junkai Jiang, Jiahao Kang, Wei Cao, Xuejun Xie, Haojun Zhang, Jae Hwan Chu, Wei Liu & Kaustav Banerjee, Intercalation Doped Multilayer-Graphene-Nanoribbons for Next-Generation Interconnects, Nano Letters, Vol. 17(3), pp. 1482--1488 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.nanolett.6b04516    URL: http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b04516   
Abstract: Copper-based interconnects employed in a wide range of integrated circuit (IC) products are fast approaching a dead-end due to their increasing resistivity and diminishing current carrying capacity with scaling, which severely degrades both performance and reliability. Here we demonstrate chemical vapor deposition-synthesized and intercalation-doped multilayer-graphene-nanoribbons (ML-GNRs) with better performance (more than 20% improvement in estimated delay per unit length), 25%/72% energy efficiency improvement at local/global level, and superior reliability w.r.t. Cu for the first time, for dimensions (down to 20 nm width and thickness of 12 nm) suitable for IC interconnects. This is achieved through a combination of GNR interconnect design optimization, high-quality ML-GNR synthesis with precisely controlled number of layers, and effective FeCl3 intercalation doping. We also demonstrate that our intercalation doping is stable at room temperature and that the doped ML-GNRs exhibit a unique width-depen...
BibTeX:
@article{Jiang2017a,
   title = {Intercalation Doped Multilayer-Graphene-Nanoribbons for Next-Generation Interconnects},
   author = {Jiang, Junkai and Kang, Jiahao and Cao, Wei and Xie, Xuejun and Zhang, Haojun and Chu, Jae Hwan and Liu, Wei and Banerjee, Kaustav},
  
   journal = {Nano Letters},
  
  
   volume = {17},
   number = {3},
   pages = {1482--1488},
   year = {2017},
   keywords = {ATK,Application,Band structure,DFT-D2,Density functional theory,Graphene,Quantum,Raman spectroscopy,ab initio calculations,area:2dmat,area:graphene,breakdown,contact resistance,graphene-nanoribbon,intercalation doping,interconnect,resistivity,van der Waals},
  
   doi = {10.1021/acs.nanolett.6b04516},
   url = {http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b04516},
}
Shenghong Ju, Takuma Shiga, Lei Feng, Zhufeng Hou, Koji Tsuda & Junichiro Shiomi, Designing Nanostructures for Phonon Transport via Bayesian Optimization, Physical Review X, Vol. 7(2), pp. 021024 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevX.7.021024   
Abstract: We demonstrate optimization of thermal conductance across nanostructures by developing a method combining atomistic Green's function and Bayesian optimization. With an aim to minimize and maximize the interfacial thermal conductance (ITC) across Si-Si and Si-Ge interfaces by means of Si/Ge composite interfacial structure, the method identifies the optimal structures from calculations of only a few percent of the entire candidates (over 60,000 structures). The obtained optimal interfacial structures are non-intuitive and impacting: the minimum-ITC structure is an aperiodic superlattice that realizes 50% reduction from the best periodic superlattice. The physical mechanism of the minimum ITC can be understood in terms of crossover of the We demonstrate optimization of thermal conductance across nanostructures by developing a method combining atomistic Green's function and Bayesian optimization. With an aim to minimize and maximize the interfacial thermal conductance (ITC) across Si-Si and Si-Ge interfaces by means of the Si / Ge composite interfacial structure, the method identifies the optimal structures from calculations of only a few percent of the entire candidates (over 60 000 structures). The obtained optimal interfacial structures are nonintuitive and impacting: the minimum ITC structure is an aperiodic superlattice that realizes 50% reduction from the best periodic superlattice. The physical mechanism of the minimum ITC can be understood in terms of the crossover of the two effects on phonon transport: as the layer thickness in the superlattice increases, the impact of Fabry-Pérot interference increases, and the rate of reflection at the layer interfaces decreases. An aperiodic superlattice with spatial variation in the layer thickness has a degree of freedom to realize optimal balance between the above two competing mechanisms. Furthermore, the spatial variation enables weakening the impact of constructive phonon interference relative to that of destructive interference. The present work shows the effectiveness and advantage of material informatics in designing nanostructures to control heat conduction, which can be extended to other nanostructures and properties.
BibTeX:
@article{Ju2017,
   title = {Designing Nanostructures for Phonon Transport via Bayesian Optimization},
   author = {Ju, Shenghong and Shiga, Takuma and Feng, Lei and Hou, Zhufeng and Tsuda, Koji and Shiomi, Junichiro},
  
   journal = {Physical Review X},
  
  
   volume = {7},
   number = {2},
   pages = {021024},
   year = {2017},
   keywords = {ATK,Condensed Matter Physics,Lattice thermal conductivity,Nanostructures,area:interfaces,area:semi,country:Japan,lattice dynamics,module:FF,module:NEGF,nonequilibrium Green's Function,phonons},
  
   doi = {10.1103/PhysRevX.7.021024},
  
}
Shenghong Ju, Takuma Shiga, Lei Feng, Zhufeng Hou, Koji Tsuda & Junichiro Shiomi, Designing Nanostructures for Phonon Transport via Bayesian Optimization, Physical Review X, Vol. 7(2), pp. 021024 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevX.7.021024    URL: http://link.aps.org/doi/10.1103/PhysRevX.7.021024   
Abstract: We demonstrate optimization of thermal conductance across nanostructures by developing a method combining atomistic Green's function and Bayesian optimization. With an aim to minimize and maximize the interfacial thermal conductance (ITC) across Si-Si and Si-Ge interfaces by means of the Si / Ge composite interfacial structure, the method identifies the optimal structures from calculations of only a few percent of the entire candidates (over 60 000 structures). The obtained optimal interfacial structures are nonintuitive and impacting: the minimum ITC structure is an aperiodic superlattice that realizes 50% reduction from the best periodic superlattice. The physical mechanism of the minimum ITC can be understood in terms of the crossover of the two effects on phonon transport: as the layer thickness in the superlattice increases, the impact of Fabry-Pérot interference increases, and the rate of reflection at the layer interfaces decreases. An aperiodic superlattice with spatial variation in the layer thickness has a degree of freedom to realize optimal balance between the above two competing mechanisms. Furthermore, the spatial variation enables weakening the impact of constructive phonon interference relative to that of destructive interference. The present work shows the effectiveness and advantage of material informatics in designing nanostructures to control heat conduction, which can be extended to other nanostructures and properties.
BibTeX:
@article{Ju2017a,
   title = {Designing Nanostructures for Phonon Transport via Bayesian Optimization},
   author = {Ju, Shenghong and Shiga, Takuma and Feng, Lei and Hou, Zhufeng and Tsuda, Koji and Shiomi, Junichiro},
  
   journal = {Physical Review X},
  
  
   volume = {7},
   number = {2},
   pages = {021024},
   year = {2017},
  
  
   doi = {10.1103/PhysRevX.7.021024},
   url = {http://link.aps.org/doi/10.1103/PhysRevX.7.021024},
}
Dawei Kang, Bowen Wang, Caijuan Xia & Haisheng Li, Perfect Spin Filter in a Tailored Zigzag Graphene Nanoribbon, Nanoscale Research Letters, Vol. 12(1), pp. 357 (2017)
Abstract    BibTeX    DOI: 10.1186/s11671-017-2132-7    URL: http://nanoscalereslett.springeropen.com/articles/10.1186/s11671-017-2132-7   
Abstract: Zigzag graphene nanoribbons (ZGNRs) are expected to serve as the promising component in the all-carbon spintronic device. It remains challenging to fabricate a device based on ZGNRs with high spin-filter efficiency and low experimental complexity. Using density functional theory combined with nonequilibrium Green's function technique, we studied the spin-dependent transport properties of the tailored zigzag graphene nanoribbon. A perfect spin-filtering effect is found in the tailored structure of ZGNR. The nearly 100% spin-polarized current and high magneto-resistance ratio can be obtained by applying a homogeneous magnetic field across the device. The distribution of spin up and spin down states at the bridge carbon atom plays a dominant role in the perfect spin filtering. The tailoring of ZGNR provides a new effective approach to graphene-based spintronics.
BibTeX:
@article{Kang2017,
   title = {Perfect Spin Filter in a Tailored Zigzag Graphene Nanoribbon},
   author = {Kang, Dawei and Wang, Bowen and Xia, Caijuan and Li, Haisheng},
  
   journal = {Nanoscale Research Letters},
  
  
   volume = {12},
   number = {1},
   pages = {357},
   year = {2017},
  
  
   doi = {10.1186/s11671-017-2132-7},
   url = {http://nanoscalereslett.springeropen.com/articles/10.1186/s11671-017-2132-7},
}
Milanpreet Kaur, Ravinder Singh Sawhney & Derick Engles, Morphology pursuance in C20 fullerene molecular junction: ab initio implementation, Journal of Micromechanics and Molecular Physics, Vol. 02(02), pp. 1750007 (2017)
Abstract    BibTeX    DOI: 10.1142/S2424913017500072   
Abstract: In this paper, we implement the C20C20 fullerene-based molecular junction formed with two different types of geometric electrodes employing Keldysh's non-equilibrium Green's function formalism combined with density functional theory. The geometric electrodes with a knife and flat edges are stringed to the fullerene molecule to determine the impact of morphology in the electrode–molecule interface region. We investigate the density of states, transmission spectrum, molecular orbitals, current and differential conductance characteristics at discrete bias voltages to get the insight about various transport phenomena in these morphed fullerene junctions. The results show that current and conduction are higher in magnitude in the C20C20 fullerene when sandwiched between the pair of flat-edged electrodes. Thus, the flat-edged electrodes are acting as the supporting electrodes in the quantum conduction process, not overshadowing the role of molecule within a device configuration, unlike the knife-edged electrodes. Hence, the ideas and results pursued in this research paved another step in the field of “Geometronics”.
BibTeX:
@article{Kaur2017b,
   title = {Morphology pursuance in C20 fullerene molecular junction: ab initio implementation},
   author = {Kaur, Milanpreet and Sawhney, Ravinder Singh and Engles, Derick},
  
   journal = {Journal of Micromechanics and Molecular Physics},
  
  
   volume = {02},
   number = {02},
   pages = {1750007},
   year = {2017},
   keywords = {Density functional theory (DFT),area:fullerenes,area:molecular electronics,country:India,fullerenes Geometronics,module:NEGF,molecular orbital (MO),non-equilibrium Green's function (NEGF),user:academic},
  
   doi = {10.1142/S2424913017500072},
  
}
Milanpreet Kaur, Ravinder Singh Sawhney & Derick Engles, Proliferating miller indices of C 20 fullerene device under DFT-NEGF regime, Journal of Molecular Graphics and Modelling, Vol. 71 pp. 184--191 (2017)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2016.10.017   
Abstract: We present ab-initio scrutiny of electron transport through C20 fullerene cleaved with gold electrodes having unique set of miller orientations. The three families of miller indices 100, 110 and 111 are considered with four exclusive device models for elucidating electronic transport under applied potential of − 2 to +2 V. Thereafter, the quantum calculations employing DFT-NEGF are performed for envisaging density of states, transmission function, energy levels, molecular orbitals, charge transfer. These electronic transfer parameters lead to the study of its two electrical parameters: current and conductance. We conclude that in molecular-devices of constituted miller family 110, HOMO-LUMO gap are inversely proportional to extent of charge carriers. While for miller devices 100 and 111, the situation is fully contrasting with HOMO-LUMO gap being directly proportional to its charge carriers. Another important conclusion is that the gold electrodes having miller family 100 and 111 are providing equal opportunity to fullerene molecule to imply its behavior while electrodes of miller family 110 are over shadowing the performance of fullerene molecule.
BibTeX:
@article{Kaur2017,
   title = {Proliferating miller indices of C 20 fullerene device under DFT-NEGF regime},
   author = {Kaur, Milanpreet and Sawhney, Ravinder Singh and Engles, Derick},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
  
   volume = {71},
  
   pages = {184--191},
   year = {2017},
   keywords = {ATK,C20 fullerene,Density Functional Theory (DFT),HOMO-LUMO gap (HLG),Non-Equilibrium Green's Function (NEGF),area:fullerenes,area:molecular electronics,country:India,module:NEGF,user:academic},
  
   doi = {10.1016/j.jmgm.2016.10.017},
  
}
Milanpreet Kaur, Ravinder Singh Sawhney & Derick Engles, The DFT-NEGF scrutiny of doped fullerene junctions, Journal of Molecular Modeling, Vol. 23 pp. 221 (2017)
Abstract    BibTeX    DOI: 10.1007/s00894-017-3405-x   
Abstract: Using the smallest non-classical fullerene, we investigate the impact of doping at the molecule–electrode interface on the electron transport of molecular junctions. This is accomplished by employing the density functional theory combined with the non-equilibrium Green's function. We contemplate different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density, and their charge transfer. The relevance of these physical parameters is obtained to calculate their electrical parameters, current, and conductance, computed from Landauer–Büttiker formalism. The molecule–electrode coupling is influenced by the nature of doping atoms and affects the junction devices in a unique course. A particular aftermath is noticed in Au-C18O2-Au device with highest ballistic transport despite the electro-negative nature of oxygen atoms. Moreover, an interesting feature is observed in Au-C18Be2-Au device with double-barrier transmission resonance and corresponding oscillating conductance.
BibTeX:
@article{Kaur2017e,
   title = {The DFT-NEGF scrutiny of doped fullerene junctions},
   author = {Kaur, Milanpreet and Sawhney, Ravinder Singh and Engles, Derick},
  
   journal = {Journal of Molecular Modeling},
  
  
   volume = {23},
  
   pages = {221},
   year = {2017},
   keywords = {ATK,Density functional theory,Fullerenes,Molecular orbital,Non-equilibrium Green's function,area:fullerenes,area:molecular electronics,country:India,module:NEGF,user:academic},
  
   doi = {10.1007/s00894-017-3405-x},
  
}
Rupendeep Kaur & Jupinder Kaur, The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms, Journal of Molecular Modeling, Vol. 23 pp. 351 (2017)
Abstract    BibTeX    DOI: 10.1007/s00894-017-3520-8   
Abstract: Fullerenes are the most popular molecules to use in applications related to molecular electronics because of their superconductive nature. These molecules show a diverse range of properties, including optical, electronic, and structural characteristics. In this work, we focused on the electronic transport properties of molecular devices consisting of the fullerene B40 or B40 with different anchor atoms between two gold electrodes in a two-probe configuration. The elements used as anchor atoms in the B40 molecules were oxygen, selenium, and sulfur, i.e., chalcogens. The current characteristics of these fullerene-based molecular devices were calculated and analyzed. The analysis highlighted the superior electrical conductivity of the pure B40 device compared to the devices based on its chalcogen-anchored variants. The conductivities of the molecular devices were ranked as follows: pure B40 textgreater selenium-anchored textgreater sulfur-anchored textgreater oxygen-anchored B40. It was also noted that the devices based on B40 and its chalcogen-anchored variants gave nonzero conductance values at zero bias. These results pave the way for the application of these molecules in future nanodevices utilizing extremely small bias voltages.
BibTeX:
@article{Kaur2017a,
   title = {The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms},
   author = {Kaur, Rupendeep and Kaur, Jupinder},
  
   journal = {Journal of Molecular Modeling},
  
  
   volume = {23},
  
   pages = {351},
   year = {2017},
   keywords = {ATK,All-boron fullerene B40,Anchor atoms,Extended Huckel theory,Molecular electronics,area:molecular electronics,country:India,module:NEGF,module:QuantumSE,user:academic},
  
   doi = {10.1007/s00894-017-3520-8},
  
}
Rupendeep Kaur & Noorinder Kaur, Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration, Journal of Molecular Modeling, Vol. 23 pp. 255 (2017)
Abstract    BibTeX    DOI: 10.1007/s00894-017-3430-9   
Abstract: It is worth remarking that the C20 cage like isomer has been the topic of concentrated theoretical research. C20 single fullerene molecular devices gained a lot of popularity in the field of nano research due to their superlative doping dependent conductive properties. In this work, the double fullerene device has been considered. Here double fullerene molecular junction is created when two C20 fullerene molecules, one in pristine form and other in doped form, are positioned between gold electrodes. Doping was done firstly by second period elements, boron, nitrogen, oxygen, and fluorine and then by group 14 tetragens, silicon, germanium, tin, and lead. For both the cases current characteristics were investigated. Superior conductivity was observed in the boron doped double C20 molecular device while the fluorine doped device was the least conducting. Further for group 14 doping, the silicon doped double C20 device showed maximum current carrying feature, whereas, least value of current was noted in tin doped C20 device.
BibTeX:
@article{Kaur2017c,
   title = {Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration},
   author = {Kaur, Rupendeep and Kaur, Noorinder},
  
   journal = {Journal of Molecular Modeling},
  
  
   volume = {23},
  
   pages = {255},
   year = {2017},
   keywords = {ATK,Doping concentration,Double fullerene molecular junction,Electron-vibration coupling,Extended Huckel theory,Tetragens,area:fullerenes,area:molecular electronics,country:USA,module:NEGF,module:QuantumSE,user:academic},
  
   doi = {10.1007/s00894-017-3430-9},
  
}
Rupan Preet Kaur, Ravinder Singh Sawhney & Derick Engles, Electrical characterization of C 28 fullerene junctions formed with group 1B metal electrodes, Journal of Molecular Graphics and Modelling, Vol. 76 pp. 296--304 (2017)
Abstract    BibTeX    DOI: 10.1016/j.jmgm.2017.07.018   
Abstract: We present an atomistic theory of electronic transport through single molecular junctions based on smallest stable fullerene molecule, C28. The electronic properties of single molecular junctions critically depend on the nature of electrode material. The two probe device is modeled by constraining C28 between two semi-infinite metal electrodes, from group 1B of periodic table, copper, silver and gold. We have highlighted the correlated phenomena of resonant conduction and current driven dynamics in molecular junctions using extendend Huckel theory in combination with non equilibrium Green's function framework. We conclude strong dependence of conductance on transmissions, which leads to oscillating conductance spectrum. An interesting interplay between conducting channels and different degrees of spatial localization and delocalization of molecular orbitals is evinced. The physical origin of current and conductance of so-formed C28 molecular junctions is discussed in detail by analysing their density of states, transmission spectra, molecular orbital analysis, rectification ratio and molecular projected self consistent Hamiltonian eigen states at different operating voltages ranging from -2 V to +2 V.
BibTeX:
@article{Kaur2017d,
   title = {Electrical characterization of C 28 fullerene junctions formed with group 1B metal electrodes},
   author = {Kaur, Rupan Preet and Sawhney, Ravinder Singh and Engles, Derick},
  
   journal = {Journal of Molecular Graphics and Modelling},
  
  
   volume = {76},
  
   pages = {296--304},
   year = {2017},
   keywords = {ATK,C28,Eigen states,HOMO,LUMO,MPSH,area:fullerenes,country:India,module:NEGF,user:academic},
  
   doi = {10.1016/j.jmgm.2017.07.018},
  
}
Martin L. Kirk, David A. Shultz, Jinyuan Zhang, Ranjana Dangi, Laura Ingersol, Jing Yang, Nathaniel S. Finney, Roger D. Sommer & Lukasz Wojtas, Heterospin biradicals provide insight into molecular conductance and rectification, Chemical Science, Vol. 8(8), pp. 5408--5415 (2017)
Abstract    BibTeX    DOI: 10.1039/C7SC00073A   
Abstract: The correlation of electron transfer with molecular conductance (g: electron transport through single molecules) by Nitzan and others has contributed to a fundamental understanding of single-molecule electronic materials. When an unsymmetric, dipolar molecule spans two electrodes, the possibility exists for different conductance values at equal, but opposite electrode biases. In the device configuration, these molecules serve as rectifiers of the current and the efficiency of the device is given by the rectification ratio (RR = gforward/greverse). Experimental determination of the RR is challenging since the orientation of the rectifying molecule with respect to the electrodes and with respect to the electrode bias direction is difficult to establish. Thus, while two different values of g can be measured and a RR calculated, one cannot easily assign each conductance value as being aligned with or opposed to the molecular dipole, and calculations are often required to resolve the uncertainty. Herein, we describe the properties of two isomeric, triplet ground state biradical molecules that serve as constant-bias analogs of single-molecule electronic devices. Through established theoretical relationships between g and electronic coupling, H2, and between H2 and magnetic exchange coupling, J (g ∝ H2 ∝ J), we use the ratio of experimental J-values for our two isomers to calculate a RR for an unsymmetric bridge molecule with known geometry relative to the two radical fragments of the molecule and at a spectroscopically-defined potential bias. Our experimental results are compared with device transport calculations.
BibTeX:
@article{Kirk2017,
   title = {Heterospin biradicals provide insight into molecular conductance and rectification},
   author = {Kirk, Martin L. and Shultz, David A. and Zhang, Jinyuan and Dangi, Ranjana and Ingersol, Laura and Yang, Jing and Finney, Nathaniel S. and Sommer, Roger D. and Wojtas, Lukasz},
  
   journal = {Chemical Science},
  
  
   volume = {8},
   number = {8},
   pages = {5408--5415},
   year = {2017},
   keywords = {ATK,area:molecular electronics,country:USA,module:NEGF,user:academic},
  
   doi = {10.1039/C7SC00073A},
  
}
Martin L. Kirk, David A. Shultz, Jinyuan Zhang, Ranjana Dangi, Laura Ingersol, Jing Yang, Nathaniel S. Finney, Roger D. Sommer & Lukasz Wojtas, Heterospin biradicals provide insight into molecular conductance and rectification, Chemical Science, Vol. 8 pp. 5408--5415 (2017)
Abstract    BibTeX    DOI: 10.1039/c7sc00073a   
Abstract: The correlation of electron transfer with molecular conductance (g: electron transport through single molecules) by Nitzan and others has contributed to a fundamental understanding of single-molecule electronic materials. When an unsymmetric, dipolar molecule spans two electrodes, the possibility exists for different conductance values at equal, but opposite electrode biases. In the device configuration, these molecules serve as rectifiers of the current and the efficiency of the device is given by the rectification ratio (RR = gforward/greverse). Experimental determination of the RR is challenging since the orientation of the rectifying molecule with respect to the electrodes and with respect to the electrode bias direction is difficult to establish. Thus, while two different values of g can be measured and a RR calculated, one cannot easily assign each conductance value as being aligned with or opposed to the molecular dipole, and calculations are often required to resolve the uncertainty. Herein, we describe the properties of two isomeric, triplet ground state biradical molecules that serve as constant-bias analogs of single-molecule electronic devices. Through established theoretical relationships between g and electronic coupling, H2, and between H2 and magnetic exchange coupling, J (g ∝ H2 ∝ J), we use the ratio of experimental J-values for our two isomers to calculate a RR for an unsymmetric bridge molecule with known geometry relative to the two radical fragments of the molecule and at a spectroscopically-defined potential bias. Our experimental results are compared with device transport calculations.
BibTeX:
@article{Kirk2017a,
   title = {Heterospin biradicals provide insight into molecular conductance and rectification},
   author = {Kirk, Martin L. and Shultz, David A. and Zhang, Jinyuan and Dangi, Ranjana and Ingersol, Laura and Yang, Jing and Finney, Nathaniel S. and Sommer, Roger D. and Wojtas, Lukasz},
  
   journal = {Chemical Science},
  
   publisher = {Royal Society of Chemistry},
   volume = {8},
  
   pages = {5408--5415},
   year = {2017},
   keywords = {atk},
  
   doi = {10.1039/c7sc00073a},
  
}
Takuya Kokabu, Kengo Takashima, Shuhei Inoue, Yukihiko Matsumura & Takahiro Yamamoto, Transport phenomena of electrons at the carbon nanotube interface with molecular adsorption, Journal of Applied Physics, Vol. 122(1), pp. 015308 (2017)
Abstract    BibTeX    DOI: 10.1063/1.4992090   
Abstract: The electric conductance of carbon-nanotube (CNT) films is affected by gas adsorption. Previous studies have shown that the adsorption of gas molecules on the CNT/CNT interface is the key to the changing CNT-film conductance. However, it is still unclear how the gas molecules affect the electric conduction of the CNT/CNT interface or its electron transport properties. We present here a study on the effects of gas-molecule adsorption on the CNT/CNT interface using a fluctuation-induced tunneling (FIT) model of the CNT-film electrical conduction. We demonstrated that the CNT-film conduction follows the FIT model, and the subsequently estimated electrostatic potential between the CNT/CNT interfaces was in good agreement with estimates from density functional theory simulations. Since the FIT model treats the CNT/CNT interface as a parallel-plate capacitor, we propose a modified FIT model that accounts for the change in the dielectric constant at the CNT/CNT interface due to the adsorption of gas molecules. This model well explained the electric-conductance change of the CNT film with respect to the gas pressure. Finally, we found that the adsorbed gas molecules affected the local dielectric constant at the CNT/CNT interface.
BibTeX:
@article{Kokabu2017,
   title = {Transport phenomena of electrons at the carbon nanotube interface with molecular adsorption},
   author = {Kokabu, Takuya and Takashima, Kengo and Inoue, Shuhei and Matsumura, Yukihiko and Yamamoto, Takahiro},
  
   journal = {Journal of Applied Physics},
  
  
   volume = {122},
   number = {1},
   pages = {015308},
   year = {2017},
   keywords = {ATK,Adsorption,Chemical compounds,Dielectrics,Electrical conductivity,Electrostatics,area:nanotubes,area:sensors,country:Japan,module:NEGF,user:academic},
  
   doi = {10.1063/1.4992090},
  
}
Sayantanu Koley & Swapan Chakrabarti, In silico test of different derivatives of donor-σ-acceptor system to realize bipolar and unipolar spin rectifier, Journal of Physical Chemistry C, Vol. 121(39), pp. 21695--21702 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.7b06513   
Abstract: Herein, we report for the first time the underlying mechanism of realizing a bipolar rectifier from a donor−σ−acceptor system (11-mercaptoundeca-2,4,8,10-tetraenenitrile) in a configuration where the spins of the magnetic electrodes are kept parallel. To find out the role of the σ bond on the unique spin polarized quantum transport properties, we have critically examined how a shift in the position of the σ bond in the same molecular skeleton can lead to the transformation of a bipolar rectifier to a unipolar one. It has also been noticed that the addition of another σ bond in the said molecular skeleton can change the transport properties further. In this case, the new device shows bias specific rectification in both the spin channels and in particular, the rectification ratio (42) associated with the down spin channel is appreciably high. Our analyses reveal that both the position and number of the σ bond can modify the relative abundance of the 2p-density of states of the individual carbon atoms near the Fermi level of the left and right side Fe (100) electrodes which actually is accountable for the realization of such interesting device characteristics. The projected device density of states, transmission spectra and transmission eigenstates also corroborate nicely with the present in-silico observation. All the calculations are performed with density functional theory based nonequilibrium Green functions technique.
BibTeX:
@article{Koley2017,
   title = {In silico test of different derivatives of donor-σ-acceptor system to realize bipolar and unipolar spin rectifier},
   author = {Koley, Sayantanu and Chakrabarti, Swapan},
  
   journal = {Journal of Physical Chemistry C},
  
  
   volume = {121},
   number = {39},
   pages = {21695--21702},
   year = {2017},
   keywords = {ATK},
  
   doi = {10.1021/acs.jpcc.7b06513},
  
}
Satoru Konabe & Takahiro Yamamoto, Piezoelectric coefficients of bulk 3R transition metal dichalcogenides, Japanese Journal of Applied Physics, Vol. 56(9), pp. 098002 (2017)
Abstract    BibTeX    DOI: 10.7567/JJAP.56.098002   
Abstract: The piezoelectric properties of bulk transition metal dichalcogenides (TMDCs) with a 3R structure were investigated using first-principles calculations based on density functional theory combined with the Berry phase treatment. Values for the elastic constant Cijkl , the piezoelectric coefficient eijk , and the piezoelectric coefficient dijk are given for bulk 3R-TMDCs (MoS2, MoSe2, WS2, and WSe2). The piezoelectric coefficients of bulk 3R-TMDCs are shown to be sufficiently large or comparable to those of conventional bulk piezoelectric materials such as α-quartz, wurtzite GaN, and wurtzite AlN.
BibTeX:
@article{Konabe2017,
   title = {Piezoelectric coefficients of bulk 3R transition metal dichalcogenides},
   author = {Konabe, Satoru and Yamamoto, Takahiro},
  
   journal = {Japanese Journal of Applied Physics},
  
  
   volume = {56},
   number = {9},
   pages = {098002},
   year = {2017},
   keywords = {ATK,area:2dmat,area:piezoelectrics,area:tmd,country:Japan,module:Quantum,user:academic},
  
   doi = {10.7567/JJAP.56.098002},
  
}
Dara Sunil Kumar, Neena Jaggi & Anurag Srivastava, A Theoretical Study on Lithium Storage Capability of ( 10 , 0 ) Zigzag Carbon Nanotube, pp. 357--365 (2017)
Abstract    BibTeX    URL: http://data.conferenceworld.in/IIMTJune2017/P357-365.pdf   
Abstract: We studied the Lithium storage capability of (10, 0) zigzag carbon Nanotubes by using Ab initio calculations. The main motivation is to use single walled carbon Nanotubes (SWCNTs) to store lithium atoms. By using first principles calculations, the storage of Lithium atoms on the CNT has been studied by considering both inside and outside cases. The band structure, density of states, electron density and was performed by inserting Li atoms. The binding energies are also calculated. We observed that the adsorption of lithium atoms on the outside of the CNT is favored in contrast to the inside.
BibTeX:
@inproceedings{Kumar2017b,
   title = {A Theoretical Study on Lithium Storage Capability of ( 10 , 0 ) Zigzag Carbon Nanotube},
   author = {Kumar, Dara Sunil and Jaggi, Neena and Srivastava, Anurag},
   booktitle = {2nd International Conference on Recent Innovations in Management and Engineering},
  
  
  
  
  
   pages = {357--365},
   year = {2017},
   keywords = {ATK,ab-initio study,lithium storage,single-walled carbon nanotubes},
  
  
   url = {http://data.conferenceworld.in/IIMTJune2017/P357-365.pdf},
}
Maneesh Kumar, Switching function of the diphenylacetylene molecule between carbon nanotubes & carbon chain: A DFT study, Superlattices and Microstructures, Vol. 101 pp. 101--108 (2017)
Abstract    BibTeX    DOI: 10.1016/j.spmi.2016.11.030   
Abstract: Using first-principles density functional theory and nonequilibrium Green's function formalism, we investigate theoretically how the twist of torsional angle effect on the electronic transport properties of the diphenylacetylene (DPA) molecule bridged between a (5,5) capped carbon nanotubes (CCNTs) and linear carbon atomic chains. The tunneling current through the (5,5) capped CNT-DPA-linear carbon atomic chain system was found larger current when the torsional angle is 0° (coplanar conformation). BY increasing the torsional angle equal to 90° (perpendicular conformation), between two benzene rings, the current is strongly suppressed. These results suggest that the (5,5) capped CNT-DPA-linear carbon atomic chain system is a potential candidate for molecular switches. The physical origin of the switching behavior of the (5,5) capped CNT-DPA-linear carbon atomic chain system is systematically studied by analyses of transmission spectrum, energy gaps, the spatial distribution of frontier molecular orbital and current–voltage characteristics of the systems.
BibTeX:
@article{Kumar2017,
   title = {Switching function of the diphenylacetylene molecule between carbon nanotubes & carbon chain: A DFT study},
   author = {Kumar, Maneesh},
  
   journal = {Superlattices and Microstructures},
  
  
   volume = {101},
  
   pages = {101--108},
   year = {2017},
   keywords = {(5.5) Capped single wall carbon nanotubes,ATK,Electronic transport,I–V characteristics,Molecular switch,NDR effect,area:molecular electronics,area:nanotubes,country:India,module:NEGF,user:academic},
  
   doi = {10.1016/j.spmi.2016.11.030},
  
}
Niraj Kumar, Shubrajit Bhaumik, Arijit Sen, A. Pooja Shukla & S.D. Pathak, One-pot synthesis and first-principles elasticity analysis of polymorphic MnO 2 nanorods for tribological assessment as friction modifiers, RSC Advances, Vol. 7(54), pp. 34138--34148 (2017)
Abstract    BibTeX    DOI: 10.1039/C7RA04401A   
Abstract: One-pot synthesis of single-crystalline α and β-MnO2 nanorods was carried out by selectively varying the acidic concentrations. Ultrafine one dimensional nanorods with diameters of about 10–40 nm are achieved. The respective phases of the nanorods were then altered through simple optimization in the molar concentration of H2SO4. Morphological transition from microstructure to nanostructure is also examined by changing the acid concentration from high to low. Elastic and tribological properties of these nanomaterials were subsequently explored, with a view to their possible applications as nanoadditives in green lubricants. While β-MnO2 nanorods showed a reduction in the coefficient of friction by about 15%, α-MnO2 nanorods turned out to be even better nanoadditives yielding a reduction of as high as 30%. Moreover, both the polymorphs of MnO2 nanostructures led to lower roughness when used as nanoadditives in the base oil. Our analysis suggests that such enhancement of antiwear properties originates primarily from the mutual interplay between the rolling action and the protective layer formation by respective polymorphs of quasi-1D MnO2. From the first-principles analysis, we envisage that α-MnO2 nanorods may potentially serve as efficient nanoadditives in comparison with β-MnO2 nanorods due to superior elastic properties of the former.
BibTeX:
@article{Kumar2017a,
   title = {One-pot synthesis and first-principles elasticity analysis of polymorphic MnO 2 nanorods for tribological assessment as friction modifiers},
   author = {Kumar, Niraj and Bhaumik, Shubrajit and Sen, Arijit and Shukla, A. Pooja and Pathak, S. D.},
  
   journal = {RSC Advances},
  
  
   volume = {7},
   number = {54},
   pages = {34138--34148},
   year = {2017},
   keywords = {ATK,area:nanowires,country:India,module:Quantum,user:academic},
  
   doi = {10.1039/C7RA04401A},
  
}
Nicholas A. Lanzillo, Ab initio evaluation of electron transport properties of Pt, Rh, Ir, and Pd nanowires for advanced interconnect applications, Journal of Applied Physics, Vol. 121(17), pp. 175104 (2017)
Abstract    BibTeX    DOI: 10.1063/1.4983072    URL: http://aip.scitation.org/doi/10.1063/1.4983072   
Abstract: The electronic and structural properties of nanowires composed of either Pt, Ir, Rh, or Pd are calculated using density functional theory and a non-equilibrium Green's function scattering approach. The results for these nanowires are compared with Cu nanowires of comparable dimensions and evaluated for potential use in interconnect technology applications. The cohesive energies of the Pt, Rh and Ir nanowires are found to be stronger than the corresponding value for bulk Cu, indicating superior structural integrity and resistance to electromigration relative to Cu. Several of the nanowires considered are found to exhibit larger values of ballistic conductance relative to Cu, with maximum conductance occurring along the [110] crystallographic direction. Electron scattering at some representative twin grain boundaries is evaluated and an empirical resistivity model is used to quantitatively estimate the impact of grain size on total resistivity.
BibTeX:
@article{Lanzillo2017,
   title = {Ab initio evaluation of electron transport properties of Pt, Rh, Ir, and Pd nanowires for advanced interconnect applications},
   author = {Lanzillo, Nicholas A.},
  
   journal = {Journal of Applied Physics},
  
  
   volume = {121},
   number = {17},
   pages = {175104},
   year = {2017},
   keywords = {ATK,Application,Density functional theory,NEGF,ab initio calculations,area:interfaces,area:nanowires,binding energy,conductance,copper,electrical resistivity,electromigration,electronic transport,grain size,industrial,integrated circuit interconnections,iridium,nanowires,palladium,platinum,rhodium,transistors,transport properties},
  
   doi = {10.1063/1.4983072},
   url = {http://aip.scitation.org/doi/10.1063/1.4983072},
}
Haixing Li, Marc H. Garner, Timothy A. Su, Anders Jensen, Michael S. Inkpen, Michael L. Steigerwald, Latha Venkataraman, Gemma C. Solomon & Colin Nuckolls, Extreme Conductance Suppression in Molecular Siloxanes, Journal of the American Chemical Society, Vol. 139(30), pp. 10212--10215 (2017)
Abstract    BibTeX    DOI: 10.1021/jacs.7b05599   
Abstract: Single-molecule conductance studies have traditionally focused on creating highly conducting molecular wires. However, progress in nanoscale electronics demands insulators just as it needs conductors. Here we describe the single-molecule length-dependent conductance properties of the classic silicon dioxide insulator. We synthesize molecular wires consisting of Si–O repeat units and measure their conductance through the scanning tunneling microscope-based break-junction method. These molecules yield conductance lower than alkanes of the same length and the largest length-dependent conductance decay of any molecular systems measured to date. We calculate single-molecule junction transmission and the complex band structure of the infinite 1D material for siloxane, in comparison with silane and alkane, and show that the large conductance decay is intrinsic to the nature of the Si–O bond. This work highlights the potential for siloxanes to function as molecular insulators in electronics.
BibTeX:
@article{Li2017e,
   title = {Extreme Conductance Suppression in Molecular Siloxanes},
   author = {Li, Haixing and Garner, Marc H. and Su, Timothy A. and Jensen, Anders and Inkpen, Michael S. and Steigerwald, Michael L. and Venkataraman, Latha and Solomon, Gemma C. and Nuckolls, Colin},
  
   journal = {Journal of the American Chemical Society},
  
  
   volume = {139},
   number = {30},
   pages = {10212--10215},
   year = {2017},
   keywords = {ATK,area:molecular electronics,complex bandstructure,country:Denmark,module:Quantum,user:academic},
  
   doi = {10.1021/jacs.7b05599},
  
}
Hong Li, Jun Tie, Jingzhen Li, Meng Ye, Han Zhang, Xiuying Zhang, Yuanyuan Pan, Yangyang Wang, Ruge Quhe, Feng Pan & Jing Lu, High-performance sub-10-nm monolayer black phosphorene tunneling transistors, Nano Research, pp. 1--11 (2017)
Abstract    BibTeX    DOI: 10.1007/s12274-017-1895-6   
Abstract: Moore's law is approaching its physical limit. Tunneling field-effect transistors (TFETs) based on 2D materials provide a possible scheme to extend Moore's lawdown to the sub-10-nm region owing to the electrostatic integrity and absenceof dangling bonds in 2D materials. We report an ab initio quantum transport study on the device performance of monolayer (ML) black phosphorene (BP)TFETs in the sub-10-nm scale (6–10 nm). Under the optimal schemes, the ML BP TFETs show excellent device performance along the armchair transport direction.The on-state current, delay time, and power dissipation of the optimalsub-10-nm ML BP TFETs significantly surpass the latest International TechnologyRoadmap for Semiconductors (ITRS) requirements for high-performance devices. The subthreshold swings are 56–100 mV/dec, which are much lower than those of their Schottky barrier and metal oxide semiconductor field-effect transistor counterparts.
BibTeX:
@article{Li2017b,
   title = {High-performance sub-10-nm monolayer black phosphorene tunneling transistors},
   author = {Li, Hong and Tie, Jun and Li, Jingzhen and Ye, Meng and Zhang, Han and Zhang, Xiuying and Pan, Yuanyuan and Wang, Yangyang and Quhe, Ruge and Pan, Feng and Lu, Jing},
  
   journal = {Nano Research},
  
  
  
  
   pages = {1--11},
   year = {2017},
   keywords = {ATK,ab initio quantum transport simulation,area:graphene,black phosphorene,country:China,device performance,module:NEGF,tunneling field-effect transistor,user:academic},
  
   doi = {10.1007/s12274-017-1895-6},
  
}
Longhua Li & Weidong Shi, Tuning electronic structures of Sc 2 CO 2 /MoS 2 polar–nonpolar van der Waals heterojunctions: interplay of internal and external electric fields, Journal of Materials Chemistry C, Vol. 5(32), pp. 8128--8134 (2017)
Abstract    BibTeX    DOI: 10.1039/C7TC02384G   
Abstract: The role of two-dimensional polar material in electronic modulation has been demonstrated recently in vertical van der Waals (vdW) heterojunctions. Despite the fact that the effect of polarity on the band alignment of polar–nonpolar heterojunctions has been explored, the interplay of the internal electric field and external electric field is not well known in such polar–nonpolar heterojunctions. In this density functional theory (DFT) study, we chose Sc2CO2/MoS2 heterojunctions as a representative polar–nonpolar heterostructure; the dependence of the valence band maximum (VBM), conduction band minimum (CBM), and staggered gap on the external electric field was calculated in detail. The stacking sequence-dependent and asymmetric response of the band edge to the electric field is revealed. Moreover, we find that the VBM (CBM) can be separately modulated by the external electric field in a specific stacking sequence. We finally demonstrate a significant correlation between charge alterations at the interface and band edge shifts. Our results provide strong evidence for the effectiveness of the stacking sequence and interplay of the internal and external electric fields on the electronic properties of polar–nonpolar vdW heterojunctions.
BibTeX:
@article{Li2017d,
   title = {Tuning electronic structures of Sc 2 CO 2 /MoS 2 polar–nonpolar van der Waals heterojunctions: interplay of internal and external electric fields},
   author = {Li, Longhua and Shi, Weidong},
  
   journal = {Journal of Materials Chemistry C},
  
  
   volume = {5},
   number = {32},
   pages = {8128--8134},
   year = {2017},
   keywords = {VNL,area:2dmat,country:China,module:NanoLab,user:academic},
  
   doi = {10.1039/C7TC02384G},
  
}
Yifan Li, Yi Zhou, Xuyan Zhou, Long Wang & Hui Li, Uncoiling of helical boron nitride–graphene nanoribbons in a single-walled carbon nanotube, Physical Chemistry Chemical Physics, Vol. 19(3), pp. 2095--2103 (2017)
Abstract    BibTeX    DOI: 10.1039/C6CP06645C   
Abstract: Molecular dynamics simulation has been employed to study the encapsulation of boron nitride–graphene nanoribbons (BNCNRs) in a single-walled carbon nanotube (SWNT). The simulation results show that a helical BNCNR with large curvature can uncoil repeatedly and spontaneously in the SWNT, like the unwinding of the DNA in the nucleus. The uncoiling of the BNCNRs is accompanied by a system energy exchange between non-bonding energy and elastic potential energy due to the competition between the induction of graphene nanoribbon (GNR) segments and the resistance of boron nitride nanoribbon (BNNR) segments. The electronic transmission capacity of the BNCNR changes with the helical angle of the BNCNR, suggesting a changing electrical signal in the uncoiling and spiraling process. This study provides the opportunity to understand the encapsulation of the BNCNR in the SWNT in detail.
BibTeX:
@article{Li2017,
   title = {Uncoiling of helical boron nitride–graphene nanoribbons in a single-walled carbon nanotube},
   author = {Li, Yifan and Zhou, Yi and Zhou, Xuyan and Wang, Long and Li, Hui},
  
   journal = {Physical Chemistry Chemical Physics},
  
  
   volume = {19},
   number = {3},
   pages = {2095--2103},
   year = {2017},
   keywords = {ATK,area:nanotubes,country:China,module:NEGF,user:academic},
  
   doi = {10.1039/C6CP06645C},
  
}
Qing Bo Liu, Dan Dan Wu & Hua Hua Fu, Edge-defect induced spin-dependent Seebeck effect and spin figure of merit in graphene nanoribbons, Physical Chemistry Chemical Physics, Vol. 19(39), pp. 27132--27139 (2017)
Abstract    BibTeX    DOI: 10.1039/c7cp05621d   
Abstract: By using the first-principle calculations combined with the non-equilibrium Green's function approach, we have studied spin caloritronic properties of graphene nanoribbons (GNRs) with different edge defects. The theoretical results show that the edge-defected GNRs with sawtooth shapes can exhibit spin-dependent currents with opposite flowing directions by applying temperature gradients, indicating the occurrence of the spin-dependent Seebeck effect (SDSE). The edge defects bring about two opposite effects on the thermal spin currents: the enhancement of the symmetry of thermal spin-dependent currents, which contributes to the realization of pure thermal spin currents, and the decreasing of the spin thermoelectric conversion efficiency of the devices. It is fortunate that applying a gate voltage is an efficient route to optimize these two opposite spin thermoelectric properties towards realistic device applications. Moreover, due to the existence of spin-splitting band gaps, the edge-defected GNRs can be designed as spin-dependent Seebeck diodes and rectifiers, indicating that the edge-defected GNRs are potential candidates for room-temperature spin caloritronic devices.
BibTeX:
@article{Liu2017,
   title = {Edge-defect induced spin-dependent Seebeck effect and spin figure of merit in graphene nanoribbons},
   author = {Liu, Qing Bo and Wu, Dan Dan and Fu, Hua Hua},
  
   journal = {Physical Chemistry Chemical Physics},
  
   publisher = {Royal Society of Chemistry},
   volume = {19},
   number = {39},
   pages = {27132--27139},
   year = {2017},
   keywords = {ATK},
  
   doi = {10.1039/c7cp05621d},
  
}
Yanwei Luo, Yuxiao Li, Fei Wang, Peng Guo & Yu Jia, Electric field effects on electronic characteristics of arsenene nanoribbons, Physica E: Low-dimensional Systems and Nanostructures, Vol. 94 pp. 64--69 (2017)
Abstract    BibTeX    DOI: 10.1016/j.physe.2017.07.020   
Abstract: By using the first-principles calculations, we investigate the effects of electric field on electronic structures of armchair and zigzag arsenene nanoribbons (AsNRs) with different widths. The results show that for each case, quantum size effects induce a smaller band gap in larger AsNRs. Moreover, electric field can reduce effectively the band gap of AsNRs. In addition, the electric field can induce only the transition of band structures in the A-AsNRs or Z-AsNRs with narrow size. The band gap decrease more rapidly and the threshold electric field induced metal becomes smaller in the wider AsNRs.
BibTeX:
@article{Luo2017a,
   title = {Electric field effects on electronic characteristics of arsenene nanoribbons},
   author = {Luo, Yanwei and Li, Yuxiao and Wang, Fei and Guo, Peng and Jia, Yu},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
  
   volume = {94},
  
   pages = {64--69},
   year = {2017},
   keywords = {ATK,Arsenene nanoribbon,Electronic structures,First-principles methods,area:graphene,country:China,module:Quantum,user:academic},
  
   doi = {10.1016/j.physe.2017.07.020},
  
}
Zhiyuan Ma, Ying Li, Xian-Jiang Song, Zhi Yang, Li-Chun Xu, Ruiping Liu, Xuguang Liu & Dianyin Hu, Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices, Chinese Phys. B, Vol. 26(6), pp. 067201 (2017)
Abstract    BibTeX    URL: http://cpb.iphy.ac.cn/article/2017/1892/cpb{\_}26{\_}6{\_}067201.html{\#}outline{\_}anchor{\_}2   
Abstract: Using Fe, Co or Ni chains as electrodes, we designed several annulene-based molecular spintronic devices and investigated the quantum transport properties based on density functional theory and non-equilibrium Green's function method. Our results show that these devices have outstanding spin-filter capabilities and exhibit giant magnetoresistance effect, and that with Ni chains as electrodes, the device has the best transport properties. Furthermore, we investigated the spin-polarized optoelectronic properties of the device with Ni electrodes and found that the spin-polarized photocurrents can be directly generated by irradiating the device with infrared, visible or ultraviolet light. More importantly, if the magnetization directions of the two electrodes are antiparallel, the photocurrents with different spins are spatially separated, appearing at different electrodes. This phenomenon provides a new way to simultaneously generate two spin currents.
BibTeX:
@article{Ma2017a,
   title = {Spin-filter effect and spin-polarized optoelectronic properties in annulene-based molecular spintronic devices},
   author = {Ma, Zhiyuan and Li, Ying and Song, Xian-Jiang and Yang, Zhi and Xu, Li-Chun and Liu, Ruiping and Liu, Xuguang and Hu, Dianyin},
  
   journal = {Chinese Phys. B},
  
  
   volume = {26},
   number = {6},
   pages = {067201},
   year = {2017},
   keywords = {ATK,annulene molecular,area:molecular electronics,country:China,module:NEGF,molecular spintronic devices,quantum transport properties,user:academic},
  
  
   url = {http://cpb.iphy.ac.cn/article/2017/1892/cpb266067201.htmloutlineanchor2},
}
Troels Markussen, Mattias Palsgaard, Daniele Stradi, Tue Gunst, Mads Brandbyge & Kurt Stokbro, Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions, Physical Review B, Vol. 95(24), pp. 245210 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.95.245210    URL: http://arxiv.org/abs/1701.02883 http://link.aps.org/doi/10.1103/PhysRevB.95.245210   
Abstract: We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivies obtained by the Boltzmann transport equation (BTE) for different bulk and one-dimensional systems. For bulk silicon and gold we successfully compare against experimental values. We discuss limitations and advantages of each of the computational approaches.
BibTeX:
@article{Markussen2017a,
   title = {Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions},
   author = {Markussen, Troels and Palsgaard, Mattias and Stradi, Daniele and Gunst, Tue and Brandbyge, Mads and Stokbro, Kurt},
  
   journal = {Physical Review B},
  
  
   volume = {95},
   number = {24},
   pages = {245210},
   year = {2017},
   keywords = {ATK,Application,Band structure,CNT,Density functional theory,MD-Landauer,MOBILITY,NEGF,QWpaper,Quantum,Silicon,Silicon nanowire,area:graphene,area:nanotubes,area:nanowires,area:thermo,carbon nanotube,conductance,conductivity,density of states,electrical resistivity,electron-phonon,electronic transport,gold,gold nanowire,graphene,molecular dynamics,resistance,transport properties},
  
   doi = {10.1103/PhysRevB.95.245210},
   url = {http://arxiv.org/abs/1701.02883 http://link.aps.org/doi/10.1103/PhysRevB.95.245210},
}
Juan Manuel Marmolejo-Tejada, Kapildeb Dolui, Predrag Lazić, Po-Hao Chang, Søren Smidstrup, Daniele Stradi, Kurt Stokbro & Branislav K. Nikolić, Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes, Nano Letters, Vol. 17(9), pp. 5626--5633 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.nanolett.7b02511   
Abstract: The control of recently observed spintronic effects in topological-insulator/ferromagnetic-metal (TI/FM) heterostructures is thwarted by the lack of understanding of band structure and spin textures around their interfaces. Here we combine density functional theory with Green's function techniques to obtain the spectral function at any plane passing through atoms of Bi2Se3 and Co or Cu layers comprising the interface. Instead of naively assumed Dirac cone gapped by the proximity exchange field spectral function, we find that the Rashba ferromagnetic model describes the spectral function on the surface of Bi2Se3 in contact with Co near the Fermi level EF0, where circular and snowflake-like constant energy contours coexist around which spin locks to momentum. The remnant of the Dirac cone is hybridized with evanescent wave functions from metallic layers and pushed, due to charge transfer from Co or Cu layers, a few tenths of an electron-volt below EF0 for both Bi2Se3/Co and Bi2Se3/Cu interfaces while hosting distorted helical spin texture wounding around a single circle. These features explain recent observation of sensitivity of spin-to-charge conversion signal at TI/Cu interface to tuning of EF0. Crucially for spin–orbit torque in TI/FM heterostructures, few monolayers of Co adjacent to Bi2Se3 host spectral functions very different from the bulk metal, as well as in-plane spin textures (despite Co magnetization being out-of-plane) due to proximity spin–orbit coupling in Co induced by Bi2Se3. We predict that out-of-plane tunneling anisotropic magnetoresistance in Cu/Bi2Se3/Co vertical heterostructure can serve as a sensitive probe of the type of spin texture residing at EF0.
BibTeX:
@article{Marmolejo-Tejada2017a,
   title = {Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes},
   author = {Marmolejo-Tejada, Juan Manuel and Dolui, Kapildeb and Lazić, Predrag and Chang, Po-Hao and Smidstrup, Søren and Stradi, Daniele and Stokbro, Kurt and Nikolić, Branislav K.},
  
   journal = {Nano Letters},
  
  
   volume = {17},
   number = {9},
   pages = {5626--5633},
   year = {2017},
   keywords = {ATK,QWpaper,Topological insulators,area:interfaces,area:spintronics,country:Denmark,country:USA,first-principles calculations,module:NEGF,spintronics,spin−orbit proximity effect,tunneling anisotropic magnetoresistance,ultrathin ferromagnetic layers,user:QW,user:QWcollab},
  
   doi = {10.1021/acs.nanolett.7b02511},
  
}
J.M. Marmolejo-Tejada, J.H. García, M. Petrović, P.H. Chang, X.L. Sheng, A. Cresti, P. Plecháč, S. Roche & B.K. Nikolic, Origin of nonlocal resistance in multiterminal graphene on hexagonal-boron-nitride: Fermi surface edge currents rather than Fermi sea topological valley currents, pp. 1--6 (2017)
Abstract    BibTeX    URL: http://arxiv.org/abs/1706.09361   
Abstract: The recent observation [R. V. Gorbachev et al., Science backslashbf 346, 448 (2014)] of nonlocal resistance $R\{}NL{\}$ near the Dirac point (DP) of multiterminal graphene on aligned hexagonal boron nitride (G/hBN) has been interpreted as the consequence of topological valley Hall currents carried by the Fermi sea states just beneath the bulk gap $Eg$ induced by the inversion symmetry breaking. However, the valley Hall conductivity $\^{}vxy$, quantized inside $Eg$, is not directly measurable. Conversely, the Landauer-Bbackslash"uttiker formula, as numerically exact approach to observable nonlocal transport quantities, yields $R\{}NL{\} backslashequiv 0$ for the same simplistic Hamiltonian of gapped graphene that generates $\^{}vxy backslashneq 0$. We combine ab initio with quantum transport calculations to demonstrate that G/hBN wires with zigzag edges host dispersive edge states near the DP that are absent in theories based on the simplistic Hamiltonian. Although such edge states exist also in isolated zigzag graphene wires, aligned hBN is required to modify their energy-momentum dispersion and generate $R\{}NL{\} backslashneq 0$ near the DP persisting in the presence of edge disorder. Concurrently, the edge states resolve the long-standing puzzle of why the highly insulating state of G/hBN is rarely observed. We conclude that the observed $R\{}NL{\}$ is unrelated to Fermi sea topological valley currents conjectured for gapped Dirac spectra.
BibTeX:
@article{Marmolejo-Tejada2017,
   title = {Origin of nonlocal resistance in multiterminal graphene on hexagonal-boron-nitride: Fermi surface edge currents rather than Fermi sea topological valley currents},
   author = {Marmolejo-Tejada, J. M. and García, J. H. and Petrović, M. and Chang, P. -H. and Sheng, X. -L. and Cresti, A. and Plecháč, P. and Roche, S. and Nikolic, B. K.},
  
  
  
  
  
  
   pages = {1--6},
   year = {2017},
   keywords = {ATK},
  
  
   url = {http://arxiv.org/abs/1706.09361},
}
Saeid Masoumi, Hassan Hajghassem, Alireza Erfanian, Ahmad Molaei Rad, Majid Reza Ali Ahmadi & Mehdi Rajipour, Fabrication of Field Effect Transistor based on Graphene Sheet, Jurnal Fikrah, Vol. 8(2), pp. 168--180 (2017)
Abstract    BibTeX    URL: http://www.jurnalfikrah.org/pen17/1/168180-16361-1-PB.pdf   
Abstract: We fabricated bipolar field-effect transistors based on graphene and analyzed their performance. A field effect transistor includes a P-type semiconductor substrate as a back gate, graphene sheet is used as the channel material in device with transferring graphene sheet from Cu substrates to target substrates, source and drain electrodes formed at a distance 6 µm, and junctions between the source and drain electrodes and the semiconductor region are formed as an insulated area including a schottky barrier. When the device was tested at room temperature, it exhibited V-shaped ambipolar transport properties with the minimum conductivity at around VGS ˜ 1V, charge neutrality point (CNP) where the electrons and holes are equal in density, from p-type region to n-type region. This research investigared the preparation of back gate field effect transistor with graphene sheet via a low-cost manufacturing method. The reasults suggest that our method is fast, facile, and substrate independent.
BibTeX:
@article{Masoumi2017,
   title = {Fabrication of Field Effect Transistor based on Graphene Sheet},
   author = {Masoumi, Saeid and Hajghassem, Hassan and Erfanian, Alireza and Rad, Ahmad Molaei and Ahmadi, Majid Reza Ali and Rajipour, Mehdi},
  
   journal = {Jurnal Fikrah},
  
  
   volume = {8},
   number = {2},
   pages = {168--180},
   year = {2017},
   keywords = {ATK,Field effect transistor,area:nanotubes,bipolar,country:Iran,electrode,graphene,module:NEGF,user:academic},
  
  
   url = {http://www.jurnalfikrah.org/pen17/1/168180-16361-1-PB.pdf},
}
Keisuke Masuda & Yoshio Miura, Bias voltage effects on tunneling magnetoresistance in Fe/MgAl2O4/Fe(001) junctions: Comparative study with Fe/MgO/Fe(001) junction, Physical Review B, Vol. 96(5), pp. 054428 (2017)
Abstract    BibTeX    DOI: 10.1103/PhysRevB.96.054428    URL: https://link.aps.org/doi/10.1103/PhysRevB.96.054428   
Abstract: We investigate bias voltage effects on the spin-dependent transport properties of Fe/MgAl2O4/Fe(001) magnetic tunneling junctions (MTJs) by comparing them with those of Fe/MgO/Fe(001) MTJs. By means of the nonequilibrium Green's function method and the density functional theory, we calculate bias voltage dependences of magnetoresistance (MR) ratios in both the MTJs. We find that in both the MTJs, the MR ratio decreases as the bias voltage increases and finally vanishes at a critical bias voltage Vc. We also find that the critical bias voltage Vc of the MgAl2O4-based MTJ is clearly larger than that of the MgO-based MTJ. Since the in-plane lattice constant of the Fe/MgAl2O4/Fe(001) supercell is twice that of the Fe/MgO/Fe(001) one, the Fe electrodes in the MgAl2O4-based MTJs have an identical band structure to that obtained by folding the Fe band structure of the MgO-based MTJs in the Brillouin zone of the in-plane wave vector. We show that such a difference in the Fe band structure is the origin of the difference in the critical bias voltage Vc between the MgAl2O4- and MgO-based MTJs.
BibTeX:
@article{Masuda2017,
   title = {Bias voltage effects on tunneling magnetoresistance in Fe/MgAl2O4/Fe(001) junctions: Comparative study with Fe/MgO/Fe(001) junction},
   author = {Masuda, Keisuke and Miura, Yoshio},
  
   journal = {Physical Review B},
  
  
   volume = {96},
   number = {5},
   pages = {054428},
   year = {2017},
   keywords = {ATK,Application,Band structure,Density functional theory,MAGNETORESISTANCE,MRAM,NEGF,Tunneling magnetoresistance,ab initio calculations,area:nvm,area:spin,current-voltage characteristics,density functional theory,magnetic tunnel junction,magnetic tunnel junction (MTJ),magnetic tunneling junction,spin dependent transport,spinel oxides,transport properties},
  
   doi = {10.1103/PhysRevB.96.054428},
   url = {https://link.aps.org/doi/10.1103/PhysRevB.96.054428},
}
Yukihito Matsuura, Tunnel magnetoresistance of homocatenated silicon and germanium clusters, Current Applied Physics, Vol. 17(11), pp. 1465--1468 (2017)
Abstract    BibTeX    DOI: 10.1016/j.cap.2017.08.009   
Abstract: The spin-polarized transport characteristics of homocatenated clusters of group 14 elements have been studied using the non-equilibrium Green's function formalism. Compared with the carbon cluster, silicon and germanium clusters with extended σ-conjugation had a high tunnel magnetoresistance (TMR) ratio at a low bias voltage. This phenomenon was caused by the low energy level of the LUMO from σ-conjugation extended throughout the whole molecule and by the spin polarization of the sulfur located between the σ-conjugated system and the ferromagnetic electrode.
BibTeX:
@article{Matsuura2017,
   title = {Tunnel magnetoresistance of homocatenated silicon and germanium clusters},
   author = {Matsuura, Yukihito},
  
   journal = {Current Applied Physics},
  
  
   volume = {17},
   number = {11},
   pages = {1465--1468},
   year = {2017},
   keywords = {ATK,Silicon and germanium clusters,Tunnel magnetoresistance,area:molecular electronics,area:spintronics,country:Japan,module:NEGF,user:academic},
  
   doi = {10.1016/j.cap.2017.08.009},
  
}
Shweta Meena & Sudhanshu Choudhary, Enhancing TMR and spin-filtration by using out-of-plane graphene insulating barrier in MTJs, Physical Chemistry Chemical Physics, Vol. 19(27), pp. 17765--17772 (2017)
Abstract    BibTeX    DOI: 10.1039/C7CP03342G   
Abstract: First principles investigations are performed to understand the spin-polarized transport in Magnetic Tunnel Junctions (MTJs) consisting of an out-of-plane graphene sheet as a barrier in between two CrO2 Half-Metallic-Ferromagnetic (HMF) electrodes. Upon comparison of the results with the results of in-plane graphene based MTJs reported in the past, it is observed that out-of-plane structures offer a high TMR of ∼100% and the transport phenomenon is tunneling since there are no transmission states near the Fermi level. However, in in-plane structures, the transport phenomenon cannot be tunneling since there are a significant number of transmission states near the Fermi level, although a high Magneto Resistance (MR) of ∼90% is observed. Both the TMR and Spin Injection Efficiency η (Spin-Filtration) are higher in out-of-plane structures in comparison to in-plane structures, which is due to the graphene sheet acting as a perfect barrier in out-of-plane structures, which results in negligible spin down current (I↓) in both the Parallel Configuration (PC) and Antiparallel Configuration (APC).
BibTeX:
@article{Meena2017a,
   title = {Enhancing TMR and spin-filtration by using out-of-plane graphene insulating barrier in MTJs},
   author = {Meena, Shweta and Choudhary, Sudhanshu},
  
   journal = {Physical Chemistry Chemical Physics},
  
  
   volume = {19},
   number = {27},
   pages = {17765--17772},
   year = {2017},
   keywords = {ATK,area:spintronics,country:India,module:NEGF,user:academic},
  
   doi = {10.1039/C7CP03342G},
  
}
Shweta Meena & Sudhanshu Choudhary, Spin transport in carbon nanotubes bundles: An ab-initio study, Physics Letters A, Vol. 381(39), pp. 3431--3439 (2017)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2017.08.036   
Abstract: First principles investigations are performed on understanding the spin-polarized transport in carbon nanotubes and carbon nanotube bundles consisting of (8,0) and (17,0) SWCNTs kept in vertical (out-of-plane) arrangement and contacted by two CrO2 Half-Metallic-Ferromagnetic (HMF) electrodes. On comparison of the results for all the structures, it is observed that carbon nanotube bundle consisting of (17,0) CNT offers high TMR ∼100% and the transport phenomenon is tunneling, since there are no transmission states near Fermi level. However, in individual (8,0) and (17,0) CNT the transport is not because of tunneling, since there are significant number of transmission states near Fermi level. High Magneto Resistance (MR) 96% and 99% is observed in individual (8,0) and (17,0) CNTs respectively. Both TMR and Spin Injection Efficiency η (Spin-Filtration) are higher in (17,0) carbon nanotube bundle structure, which is due to carbon nanotube bundle acting as a perfect barrier in vertical (out-of-plane) arrangement resulting in negligible spin-down current (I↓) in both Parallel Configuration (PC) and Antiparallel Configuration (APC).
BibTeX:
@article{Meena2017,
   title = {Spin transport in carbon nanotubes bundles: An ab-initio study},
   author = {Meena, Shweta and Choudhary, Sudhanshu},
  
   journal = {Physics Letters A},
  
  
   volume = {381},
   number = {39},
   pages = {3431--3439},
   year = {2017},
   keywords = {ATK,CNT bundle,Carbon nanotube,Density functional theory,First principle method,Half-metallic ferromagnetic,Tunneling magnetoresistance,area:nanotubes,area:spin,area:spintronics,country:India,module:NEGF,user:academic},
  
   doi = {10.1016/j.physleta.2017.08.036},
  
}
S. Mehdi Aghaei, M.M. Monshi, I. Torres, M. Banakermani & I. Calizo, Lithium-functionalized germanene: A promising media for CO 2 capture, Physics Letters A, Vol. 382(5), pp. 334--338 (2017)
Abstract    BibTeX    DOI: 10.1016/j.physleta.2017.11.021   
Abstract: Density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed on pristine germanene, a significant improvement on its adsorption energy is found by utilizing Li-functionalized germanene as the adsorbent. Excitingly, the moderate adsorption energy at high CO2 coverage secures an easy release step. Moreover, the structure of Li-functionalized germanene can be fully recovered after removal of CO2 gas molecules. Our results suggest that Li-functionalized germanene show promise for CO2 sensing and capture with a storage capacity of 12.57 mol/kg.
BibTeX:
@article{MehdiAghaei2017a,
   title = {Lithium-functionalized germanene: A promising media for CO 2 capture},
   author = {Mehdi Aghaei, S. and Monshi, M.M. and Torres, I. and Banakermani, M. and Calizo, I.},
  
   journal = {Physics Letters A},
  
  
   volume = {382},
   number = {5},
   pages = {334--338},
   year = {2017},
   keywords = {ATK,CO2,Capture,DFT,Functionalization,Germanene,area:2dmat,area:chemistry,area:sensors,country:USA,module:Quantum,user:academic},
  
   doi = {10.1016/j.physleta.2017.11.021},
  
}
Sadegh Mehdi Aghaei, Ingrid Torres & Irene Calizo, Emergence of strong ferromagnetism in silicene nanoflakes via patterned hydrogenation and its potential application in spintronics, Computational Materials Science, Vol. 138 pp. 204--212 (2017)
Abstract    BibTeX    DOI: 10.1016/j.commatsci.2017.06.041   
Abstract: Considerably different properties emerge in nanomaterials as a result of quantum confinement and edge effects. In this study, the electronic and magnetic properties of quasi zero dimensional silicene nanoflakes (SiNFs) are investigated using first principles calculations. Whilst the zigzag edged hexagonal SiNFs exhibit nonmagnetic semiconducting character, the zigzag edged triangular SiNFs are magnetic semiconductors. One effective method of harnessing the properties of silicene is hydrogenation owing to its reversibility and controllability. From bare SiNFs to half hydrogenated and then to fully hydrogenated, a triangular SiNF experiences a change from ferrimagnetic to very strong ferromagnetic, and then to non-magnetic. Nonetheless, a hexagonal SiNF undergoes a transfer from nonmagnetic to very strong ferromagnetic, then to nonmagnetic. The half hydrogenated SiNFs produce a large spin moment that is directly proportional to the square of the flakes size. It has been revealed that the strong induced spin magnetizations align parallel and demonstrates a collective character by large range ferromagnetic exchange coupling, giving rise to its potential use in spintronic circuit devices. Spin switch models are offered as an example of one of the potential applications of SiNFs in tuning the transport properties by controlling the hydrogen coverage.
BibTeX:
@article{MehdiAghaei2017,
   title = {Emergence of strong ferromagnetism in silicene nanoflakes via patterned hydrogenation and its potential application in spintronics},
   author = {Mehdi Aghaei, Sadegh and Torres, Ingrid and Calizo, Irene},
  
   journal = {Computational Materials Science},
  
  
   volume = {138},
  
   pages = {204--212},
   year = {2017},
   keywords = {ATK,DFT,First-principles,Hydrogenation,Magnetism,Silicene,Silicene nanoflake,Spintronics,area:2dmat,area:spintronics,country:USA,module:Quantum,user:academic},
  
   doi = {10.1016/j.commatsci.2017.06.041},
  
}
Karolina Z. Milowska, Mahdi Ghorbani-Asl, Marek Burda, Lidia Wolanicka, Nordin Ćatić, Paul D. Bristowe & Krzysztof K.K. Koziol, Breaking the electrical barrier between copper and carbon nanotubes, Nanoscale, Vol. 9(24), pp. 8458--8469 (2017)
Abstract    BibTeX    DOI: 10.1039/C7NR02142A   
Abstract: Improving the interface between copper and carbon nanotubes (CNTs) offers a straightforward strategy for the effective manufacturing and utilisation of Cu–CNT composite material that could be used in various industries including microelectronics, aerospace and transportation. Motivated by a combination of structural and electrical measurements on Cu–M–CNT bimetal systems (M = Ni, Cr) we show, using first principles calculations, that the conductance of this composite can exceed that of a pure Cu–CNT system and that the current density can even reach 1011 A cm−2. The results show that the proper choice of alloying element (M) and type of contact facilitate the fabrication of ultra-conductive Cu–M–CNT systems by creating a favourable interface geometry, increasing the interface electronic density of states and reducing the contact resistance. In particular, a small concentration of Ni between the Cu matrix and the CNT using either an “end contact” and or a “dot contact” can significantly improve the electrical performance of the composite. Furthermore the predicted conductance of Ni-doped Cu–CNT “carpets” exceeds that of an undoped system by ∼200%. Cr is shown to improve CNT integration and composite conductance over a wide temperature range while Al, at low voltages, can enhance the conductance beyond that of Cr.
BibTeX:
@article{Milowska2017,
   title = {Breaking the electrical barrier between copper and carbon nanotubes},
   author = {Milowska, Karolina Z. and Ghorbani-Asl, Mahdi and Burda, Marek and Wolanicka, Lidia and Ćatić, Nordin and Bristowe, Paul D. and Koziol, Krzysztof K. K.},
  
   journal = {Nanoscale},
  
  
   volume = {9},
   number = {24},
   pages = {8458--8469},
   year = {2017},
   keywords = {ATK,area:interfaces,area:nanotubes,country:Germany,module:NEGF,user:academic},
  
   doi = {10.1039/C7NR02142A},
  
}
Karolina Z. Milowska, Mahdi Ghorbani-Asl, Marek Burda, Lidia Wolanicka, Nordin Ćatić, Paul D. Bristowe & Krzysztof K.K. Koziol, Breaking the electrical barrier between copper and carbon nanotubes, Nanoscale, Vol. 9(24), pp. 8458--8469 (2017)
BibTeX    DOI: 10.1039/C7NR02142A   
BibTeX:
@article{Milowska2017a,
   title = {Breaking the electrical barrier between copper and carbon nanotubes},
   author = {Milowska, Karolina Z. and Ghorbani-Asl, Mahdi and Burda, Marek and Wolanicka, Lidia and Ćatić, Nordin and Bristowe, Paul D. and Koziol, Krzysztof K. K.},
  
   journal = {Nanoscale},
  
  
   volume = {9},
   number = {24},
   pages = {8458--8469},
   year = {2017},
   keywords = {area:nanotubes,country:Germany,user:academic},
  
   doi = {10.1039/C7NR02142A},
  
}
Hiroyuki Mogi, Yu Kobayashi, Atsushi Taninaka, Ryuji Sakurada, Takahiro Takeuchi, Shoji Yoshida, Osamu Takeuchi, Yasumitsu Miyata & Hidemi Shigekawa, Scanning tunneling microscopy/spectroscopy on MoS 2 embedded nanowire formed in CVD-grown Mo 1− x W x S 2 alloy, Japanese Journal of Applied Physics, Vol. 56(8S1), pp. 08LB06 (2017)
Abstract    BibTeX    DOI: 10.7567/JJAP.56.08LB06   
Abstract: MoS2 embedded nanowires formed in a transition-metal dichalcogenide (TMDC) layered semiconductor of Mo1− x W x S2 alloy grown by chemical vapor deposition (CVD) on graphite were observed for the first time. Three nanowires radiated outward from the center of each triangular Mo1− x W x S2 island to its three corners, suggesting that they were formed during the growth process. The bandgap energy in the wires was 2.38 eV, 0.03 eV narrower than the average bandgap energy in the region surrounding the nanowire. The observed results suggest the possibility of designing embedded nanostructures in a TMDC by controlling the growth conditions, which should lead to further advances in TMDC materials for the development of new types of devices.
BibTeX:
@article{Mogi2017,
   title = {Scanning tunneling microscopy/spectroscopy on MoS 2 embedded nanowire formed in CVD-grown Mo 1− x W x S 2 alloy},
   author = {Mogi, Hiroyuki and Kobayashi, Yu and Taninaka, Atsushi and Sakurada, Ryuji and Takeuchi, Takahiro and Yoshida, Shoji and Takeuchi, Osamu and Miyata, Yasumitsu and Shigekawa, Hidemi},
  
   journal = {Japanese Journal of Applied Physics},
  
  
   volume = {56},
   number = {8S1},
   pages = {08LB06},
   year = {2017},
   keywords = {ATK,area:2dmat,country:Japan,module:Quantum,user:academic},
  
   doi = {10.7567/JJAP.56.08LB06},
  
}
M.M. Monshi, S.M. Aghaei & I. Calizo, Band Gap Opening and Optical Absorption Enhancement in Graphene using ZnO Nanoclusters, pp. 12--15 (2017)
Abstract    BibTeX    URL: https://arxiv.org/ftp/arxiv/papers/1706/1706.06163.pdf   
Abstract: Electronic, optical and transport properties of the graphene/ZnO heterostructure have been explored using first-principles density functional theory. The results show that Zn 12 O 12 can open a band gap of 14.5 meV in graphene , increase its optical absorption by 1.67 times covering the visible spectrum which extends to the infra-red (IR) range, and exhibits a slight non-linear I-V characteristic depending on the applied bias. These findings envisage that a graphene/Zn 12 O 12 heterostructure can be appropriate for energy harvesting, photodetection, and photochemical devices.
BibTeX:
@article{Monshi2017a,
   title = {Band Gap Opening and Optical Absorption Enhancement in Graphene using ZnO Nanoclusters},
   author = {Monshi, M. M. and Aghaei, S. M. and Calizo, I.},
  
  
  
  
  
  
   pages = {12--15},
   year = {2017},
   keywords = {atk},
  
  
   url = {https://arxiv.org/ftp/arxiv/papers/1706/1706.06163.pdf},
}
Md Monirojjaman Monshi, Sadegh Mehdi Aghaei & Irene Calizo, Doping and Defect-Induced Germanene: A Superior Media for Sensing H2S, SO2, and CO2 gas molecules, pp. 1--18 (2017)
Abstract    BibTeX    URL: http://arxiv.org/abs/1707.03508   
Abstract: First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have revealed that while a pristine germanene nanosheet adsorbs CO2 weakly, H2S moderately, and SO2 strongly, the introduction of vacancy defects increases the sensitivity significantly which is promising for future gas-sensing applications. Mulliken population analysis imparts that an appreciable amount of charge transfer occurs between gas molecules and a germanene nanosheet which supports our results for adsorption energies of the systems. The enhancement of the interactions between gas molecules and the germanene nanosheet has been further investigated by density of states. Projected density of states provides detailed insight of the gas molecules contribution in the gas-sensing system.Additionally, the influences of substituted dopant atoms such as B, N, and Al in the germanene nanosheet have also been considered to study the impact on its gas sensing ability. There was no significant improvement found in doped gas sensing capability of germanene over the vacancy defects, except for CO2 upon adsorption on N-doped germanene.
BibTeX:
@unpublished{Monshi2017,
   title = {Doping and Defect-Induced Germanene: A Superior Media for Sensing H2S, SO2, and CO2 gas molecules},
   author = {Monshi, Md Monirojjaman and Aghaei, Sadegh Mehdi and Calizo, Irene},
  
  
  
  
  
  
   pages = {1--18},
   year = {2017},
   keywords = {ATK,Toxic gas,area:2dmat,area:surfacechemistry,country:USA,doping,germanene nanosheet,module:Quantum,sensor,user:academic,vacancy defects},
  
  
   url = {http://arxiv.org/abs/1707.03508},
}
Monir Morshed, Haroldo T. Hattori, Ahasanul Haque & Benjamin C. Olbricht, Magnesium diboride (MgB2) as a saturable absorber for a ytterbium-doped Q-switched fiber laser, Applied Optics, Vol. 56(27), pp. 7611--7617 (2017)
Abstract    BibTeX    DOI: 10.1364/AO.56.007611   
Abstract: Magnesium diboride (MgB2) is a well-known superconductor at temperatures below 39 K. At higher temperatures, it behaves as a lossy material. In this paper, we examine the performance of MgB2 nano-particles as saturable absorber in a ytterbium-doped fiber ring laser at room temperature: we show that the nano-particles can produce pulses between 200 and 1700 ns. The dynamics of the saturable absorber are both examined as a stand-alone saturable absorber and in combination with an acousto-optic modulator. We believe, to the best of our knowledge, that this is the first time that MgB2 is used as a saturable absorber in a Q-switched laser.
BibTeX:
@article{Morshed2017,
   title = {Magnesium diboride (MgB2) as a saturable absorber for a ytterbium-doped Q-switched fiber laser},
   author = {Morshed, Monir and Hattori, Haroldo T. and Haque, Ahasanul and Olbricht, Benjamin C.},
  
   journal = {Applied Optics},
  
  
   volume = {56},
   number = {27},
   pages = {7611--7617},
   year = {2017},
   keywords = {ATK,Acoustooptic modulators,Fiber lasers,Lasers,Lasers and Laser Optics,Optical devices,Saturable absorbers,Semiconductor saturable absorber mirrors,area:2dmat,area:optics,country:Australia,module:Quantum,user:academic},
  
   doi = {10.1364/AO.56.007611},
  
}
A. Moulet, J.B. Bertrand, T. Klostermann, A. Guggenmos, N. Karpowicz & E. Goulielmakis, Soft x-ray excitonics, Science, Vol. 357(6356), pp. 1134--1138 (2017)
Abstract    BibTeX    DOI: 10.1126/science.aan4737   
Abstract: The dynamic response of excitons in solids is central to modern condensed-phase physics, material sciences, and photonic technologies. However, study and control have hitherto been limited to photon energies lower than the fundamental band gap. Here we report application of attosecond soft x-ray and attosecond optical pulses to study the dynamics of core-excitons at the L2,3 edge of Si in silicon dioxide (SiO2). This attosecond x-ray absorption near-edge spectroscopy (AXANES) technique enables direct probing of the excitons' quasiparticle character, tracking of their subfemtosecond relaxation, the measurement of excitonic polarizability, and observation of dark core-excitonic states. Direct measurement and control of core-excitons in solids lay the foundation of x-ray excitonics.
BibTeX:
@article{Moulet2017,
   title = {Soft x-ray excitonics},
   author = {Moulet, A and Bertrand, J B and Klostermann, T and Guggenmos, A and Karpowicz, N and Goulielmakis, E},
  
   journal = {Science},
  
  
   volume = {357},
   number = {6356},
   pages = {1134--1138},
   year = {2017},
   keywords = {ATK,dynamics,emission,halides,light,phonon relaxation,semiconductors,sio2,spectra,spectroscopy,states},
  
   doi = {10.1126/science.aan4737},
  
}
Siti Nur Farhana M. Nasir, Habib Ullah, Mehdi Ebadi, Asif A. Tahir, Jagdeep S. Sagu & Mohd Asri Mat Teridi, New Insights into Se/BiVO 4 Heterostructure for Photoelectrochemical Water Splitting: A Combined Experimental and DFT Study, The Journal of Physical Chemistry C, Vol. 121(11), pp. 6218--6228 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.7b01149    URL: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b01149   
Abstract: Monoclinic clinobisvanite BiVO4 is one of the most promising materials in the field of solar water splitting due to its band gap and suitable valence band maximum (VBM) position. We have carried out comprehensive experimental and periodic density functional theory (DFT) simulations of BiVO4 heterojunction with selenium (Se-BiVO4), to understand the nature of the heterojunction. We have also investigated the contribution of Se to higher performance by effecting morphology, light absorption, and charge transfer properties in heterojunction. Electronic properties simulations of BiVO4 show that its VBM and conduction band minimum (CBM) are comprised of O 2p and V 3d orbitals, respectively. The Se/BiVO4 heterojunction has boosted the photocurrent density by 3-fold from 0.7 to 2.2 mA cm–2 at 1.3 V vs SCE. The electrochemical impedance and Mott–Schottky analysis result in favorable charge transfer characteristics, which account for the higher performance in Se/BiVO4 as compared to the BiVO4 and Se. Finally, spec...
BibTeX:
@article{Nasir2017,
   title = {New Insights into Se/BiVO 4 Heterostructure for Photoelectrochemical Water Splitting: A Combined Experimental and DFT Study},
   author = {Nasir, Siti Nur Farhana M. and Ullah, Habib and Ebadi, Mehdi and Tahir, Asif A. and Sagu, Jagdeep S. and Mat Teridi, Mohd Asri},
  
   journal = {The Journal of Physical Chemistry C},
  
  
   volume = {121},
   number = {11},
   pages = {6218--6228},
   year = {2017},
   keywords = {area:catalysis,area:chemistry,module:NanoLab},
  
   doi = {10.1021/acs.jpcc.7b01149},
   url = {http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b01149},
}
Siti Nur Farhana M. Nasir, Habib Ullah, Mehdi Ebadi, Asif A. Tahir, Jagdeep S. Sagu & Mohd Asri Mat Teridi, New Insights into Se/BiVO 4 Heterostructure for Photoelectrochemical Water Splitting: A Combined Experimental and DFT Study, The Journal of Physical Chemistry C, Vol. 121(11), pp. 6218--6228 (2017)
Abstract    BibTeX    DOI: 10.1021/acs.jpcc.7b01149   
Abstract: Monoclinic clinobisvanite BiVO4 is one of the most promising materials in the field of solar water splitting due to its band gap and suitable valence band maximum (VBM) position. We have carried out comprehensive experimental and periodic density functional theory (DFT) simulations of BiVO4 heterojunction with selenium (Se-BiVO4), to understand the nature of the heterojunction. We have also investigated the contribution of Se to higher performance by effecting morphology, light absorption, and charge transfer properties in heterojunction. Electronic properties simulations of BiVO4 show that its VBM and conduction band minimum (CBM) are comprised of O 2p and V 3d orbitals, respectively. The Se/BiVO4 heterojunction has boosted the photocurrent density by 3-fold from 0.7 to 2.2 mA cm–2 at 1.3 V vs SCE. The electrochemical impedance and Mott–Schottky analysis result in favorable charge transfer characteristics, which account for the higher performance in Se/BiVO4 as compared to the BiVO4 and Se. Finally, spectroscopic, photoelectrochemical, and DFT show that Se makes a direct Z-scheme (band alignments) with BiVO4 where the photoexcited electron of BiVO4 recombines with the VB of Se, giving electron–hole separation at Se and BiVO4, respectively; as a result, enhanced photocurrent is obtained.
BibTeX:
@article{Nasir2017a,
   title = {New Insights into Se/BiVO 4 Heterostructure for Photoelectrochemical Water Splitting: A Combined Experimental and DFT Study},
   author = {Nasir, Siti Nur Farhana M. and Ullah, Habib and Ebadi, Mehdi and Tahir, Asif A. and Sagu, Jagdeep S. and Mat Teridi, Mohd Asri},
  
   journal = {The Journal of Physical Chemistry C},
  
  
   volume = {121},
   number = {11},
   pages = {6218--6228},
   year = {2017},
   keywords = {country:United Kingdom,module:NanoLab,module:Quantum,user:academic},
  
   doi = {10.1021/acs.jpcc.7b01149},
  
}
Payal Nayyar, Milanpreet Kaur, Rajan Vohra & Ravinder Singh Sawhney, To envisage charge transport attributes of doped Porphine devices, Materials Research Express, Vol. 4(8), pp. 085011 (2017)
Abstract    BibTeX    DOI: 10.1088/2053-1591/aa8045   
Abstract: In this paper, we analyze the behavior of porphine molecule doped with four atoms of transition metals viz. Boron, Nitrogen and Phosphorus sandwiched in-between the gold electrodes. The extended Hückel theory in conjunction with non-equilibrium Green's function is employed to calculate the ballistic performance of the three molecular devices. We scrutinize density of states, transmission spectrum, current curve and conductance curve to contemplate the behavior of doped molecular junctions. The results are compared for the superiority of junction devices thus formed. The investigation reveals the formation of Coulomb steps at different voltage points with maximum conductance in Au–C16H14N4P4–Au molecular junction.
BibTeX:
@article{Nayyar2017,
   title = {To envisage charge transport attributes of doped Porphine devices},
   author = {Nayyar, Payal and Kaur, Milanpreet and Vohra, Rajan and Sawhney, Ravinder Singh},
  
   journal = {Materials Research Express},
  
  
   volume = {4},
   number = {8},
   pages = {085011},
   year = {2017},
   keywords = {ATK,area:molecular electronics,country:India,module:NEGF,module:QuantumSE,user:academic},
  
   doi = {10.1088/2053-1591/aa8045},
  
}
M. Nizamuudin, Modeling and Simulation of CNT Al Model with Two layers of Al using VNL, International Journal of Engineering Trends and Technology, Vol. 44(2), pp. 63--65 (2017)
Abstract    BibTeX    DOI: 10.14445/22315381/IJETT-V44P213   
Abstract: Self-optimal clustering technique is great advantage over partition clustering technique. the partition clustering technique faced a problem of the generation of cluster and quality validation of generated cluster. The optimal clustering technique automatically decided the number of cluster according to their selection of center point and generation of cluster. In this paper used particle swarm optimization technique for the fitness constraints function for the selection of center point. the particle of swarm optimization gives the dual fitness constraints for the selection of cluster center and quality validation. The modified self-optimal clustering technique implemented in MATLAB software and used reputed data set from UCI. Our experimental result shows that better performance instead of SOC algorithm.
BibTeX:
@article{Uudin2017,
   title = {Modeling and Simulation of CNT Al Model with Two layers of Al using VNL},
   author = {Nizamuudin, M.},
  
   journal = {International Journal of Engineering Trends and Technology},
  
  
   volume = {44},
   number = {2},
   pages = {63--65},
   year = {2017},
   keywords = {ATK,CNT,Chiral,VNL,aluminum Introduction,area:nanotubes,country:India,linear atomic chain,module:NEGF,user:academic},
  
   doi = {10.14445/22315381/IJETT-V44P213},
  
}
Roland Nowak & Ryszard Jabłoʼnski, Dopant-Based Charge Sensing Utilizing P-I-N Nanojunction, Metrology and Measurement Systems, Vol. 24(2), pp. 391--399 (2017)
Abstract    BibTeX    DOI: 10.1515/mms-2017-0029   
Abstract: We studied lateral silicon p-i-n junctions, doped with phosphorus and boron, regarding charge sensing feasibility. In order to examine the detection capabilities and underlying mechanism, we used in a complementary way two measurement techniques. First, we employed a semiconductor parameter analyzer to measure I−V characteristics at a low temperature, for reverse and forward bias conditions. In both regimes, we systematically detected Random Telegraph Signal. Secondly, using a Low Temperature Kelvin Probe Force Microscope, we measured surface electronic potentials. Both p-i-n junction interfaces, p-i and i-n, were observed as regions of a dynamic behaviour, with characteristic time-dependent electronic potential fluctuations. Those fluctuations are due to single charge capture/emission events. We found analytically that the obtained data could be explained by a model of two-dimensional p-n junction and phosphorus-boron interaction at the edge of depletion region. The results of complementary measurements and analysis presented in this research, supported also by the previous reports, provide fundamental insight into the charge sensing mechanism utilizing emergence of individual dopants.
BibTeX:
@article{Nowak2017,
   title = {Dopant-Based Charge Sensing Utilizing P-I-N Nanojunction},
   author = {Nowak, Roland and Jabłoʼnski, Ryszard},
  
   journal = {Metrology and Measurement Systems},
  
  
   volume = {24},
   number = {2},
   pages = {391--399},
   year = {2017},
   keywords = {ATK,Kelvin probe force microscope,area:nanowires,country:Poland,dopant,module:NEGF,nanosensor,p-i-n junction,silicon,user:academic},
  
   doi = {10.1515/mms-2017-0029},
  
}
W. Othman, M. Fahed, S. Hatim, A. Sherazi, G. Berdiyorov & N. Tit, Adsorption of CO 2 on Fe-doped graphene nano-ribbons: Investigation of transport properties, Journal of Physics: Conference Series, Vol. 869 pp. 012041 (2017)
Abstract    BibTeX    DOI: 10.1088/1742-6596/869/1/012041   
Abstract: Density functional theory combined with the non-equilibrium Green's function formalism is used to study the conductance response of Fe-doped graphene nano-ribbons (GNRs) to CO2 gas adsorption. A single Fe atom is either adsorbed on GNR's surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurity site. Moreover, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. These behaviours are not only consolidated but rather confirmed by calculating the IV characteristics from which both surface resistance and its sensitivity to the gas are estimated. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing efficient graphene-based solid-state gas sensors.
BibTeX:
@article{Othman2017,
   title = {Adsorption of CO 2 on Fe-doped graphene nano-ribbons: Investigation of transport properties},
   author = {Othman, W and Fahed, M and Hatim, S and Sherazi, A and Berdiyorov, G and Tit, N},
  
   journal = {Journal of Physics: Conference Series},
  
  
   volume = {869},
  
   pages = {012041},
   year = {2017},
   keywords = {ATK,area:graphene,area:sensors,country:Qatar,country:UAE,module:NEGF,user:academic},
  
   doi = {10.1088/1742-6596/869/1/012041},
  
}
Urvesh Patil & Bhaskaran Muralidharan, Resonant enhancement in nanostructured thermoelectric performance via electronic thermal conductivity engineering, Physica E: Low-dimensional Systems and Nanostructures, Vol. 85 pp. 27--33 (2017)
Abstract    BibTeX    DOI: 10.1016/j.physe.2016.08.005   
Abstract: The use of an asymmetric broadening in the transport distribution, a characteristic of resonant structures, is proposed as a route to engineer a decrease in electronic thermal conductivity thereby enhancing the electronic figure of merit in nanostructured thermoelectrics. Using toy models, we first demonstrate that a decrease in thermal conductivity resulting from such an asymmetric broadening may indeed lead to an electronic figure of merit well in excess of 1000 in an idealized situation and in excess of 10 in a realistic situation. We then substantiate with realistic resonant structures designed using graphene nano-ribbons by employing a tight binding framework with edge correction that match density functional theory calculations under the local density approximation. The calculated figure of merit exceeding 10 in such realistic structures further reinforces the concept and sets a promising direction to use nano-ribbon structures to engineer a favorable decrease in the electronic thermal conductivity.
BibTeX:
@article{Patil2017,
   title = {Resonant enhancement in nanostructured thermoelectric performance via electronic thermal conductivity engineering},
   author = {Patil, Urvesh and Muralidharan, Bhaskaran},
  
   journal = {Physica E: Low-dimensional Systems and Nanostructures},
  
   publisher = {Elsevier},
   volume = {85},
  
   pages = {27--33},
   year = {2017},
   keywords = {ATK,Application,area:graphene,area:thermo,country:India,module:NEGF},
  
   doi = {10.1016/j.physe.2016.08.005},
  
}
Arup Kumar Paul, Manabendra Kuiri, Dipankar Saha, Biswanath Chakraborty, Santanu Mahapatra, A.K. Sood & Anindya Das, Photo-tunable transfer characteristics in MoTe2–MoS2 vertical heterostructure, npj 2D Materials and Applications, Vol. 1(1), pp. 17 (2017)
Abstract    BibTeX    DOI: 10.1038/s41699-017-0017-3   
Abstract: Fabrication of the out-of-plane atomically sharp p–n junction by stacking two dissimilar two-dimensional materials could lead to new and exciting physical phenomena. The control and tunability of the interlayer carrier transport in these p–n junctions have a potential to exhibit new kind of electronic and optoelectronic devices. In this article, we present the fabrication, electrical, and optoelectrical characterization of vertically stacked few-layers MoTe2(p)–single-layer MoS2(n) heterojunction. Over and above the antiambipolar transfer characteristics observed similar to other hetero p–n junction, our experiments reveal a unique feature as a dip in transconductance near the maximum. We further observe that the modulation of the dip in the transconductance depends on the doping concentration of the two-dimensional flakes and also on the power density of the incident light. We also demonstrate high photo-responsivity of ˜105 A/W at room temperature for a forward bias of 1.5 V. We explain these new findings based on interlayer recombination rate-dependent semi-classical transport model. We further develop first principles-based atomistic model to explore the charge carrier transport through MoTe2–MoS2 heterojunction. The similar dip is also observed in the transmission spectrum when calculated using density functional theory–non-equilibrium Green's function formalism. Our findings may pave the way for better understanding of atomically thin interface physics and device applications.
BibTeX:
@article{Paul2017,
   title = {Photo-tunable transfer characteristics in MoTe2–MoS2 vertical heterostructure},
   author = {Paul, Arup Kumar and Kuiri, Manabendra and Saha, Dipankar and Chakraborty, Biswanath and Mahapatra, Santanu and Sood, A. K and Das, Anindya},
  
   journal = {npj 2D Materials and Applications},
  
  
   volume = {1},
   number = {1},
   pages = {17},
   year = {2017},
   keywords = {ATK,Electronic properties and materials,area:2dmat,area:edevices,area:interfaces,area:semi,country:India,module:NEGF},
  
   doi = {10.1038/s41699-017-0017-3},
  
}
Arup Kumar Paul, Manabendra Kuiri, Dipankar Saha, Biswanath Chakraborty, Santanu Mahapatra, A.K. Sood & Anindya Das, Photo-tunable transfer characteristics in MoTe2–MoS2 vertical heterostructure, npj 2D Materials and Applications, Vol. 1 pp. 17 (2017)
Abstract    BibTeX    DOI: 10.1038/s41699-017-0017-3   
Abstract: Fabrication of the out-of-plane atomically sharp p–n junction by stacking two dissimilar two-dimensional materials could lead to new and exciting physical phenomena. The control and tunability of the interlayer carrier transport in these p–n junctions have a potential to exhibit new kind of electronic and optoelectronic devices. In this article, we present the fabrication, electrical, and opto-electrical characterization of vertically stacked few-layers MoTe2(p)–single-layer MoS2(n) heterojunction. Over and above the antiambipolar transfer characteristics observed similar to other hetero p–n junction, our experiments reveal a unique feature as a dip in transconductance near the maximum. We further observe that the modulation of the dip in the transconductance depends on the doping concentration of the two-dimensional flakes and also on the power density of the incident light. We also demonstrate high photo-responsivity of ˜105 A/W at room temperature for a forward bias of 1.5 V. We explain these new findings based on interlayer recombination rate-dependent semi-classical transport model. We further develop first principles-based atomistic model to explore the charge carrier transport through MoTe2–MoS2 heterojunction. The similar dip is also observed in the transmission spectrum when calculated using density functional theory–non-equilibrium Green's function formalism. Our findings may pave the way for better understanding of atomically thin interface physics and device applications.
BibTeX:
@article{Paul2017a,
   title = {Photo-tunable transfer characteristics in MoTe2–MoS2 vertical heterostructure},
   author = {Paul, Arup Kumar and Kuiri, Manabendra and Saha, Dipankar and Chakraborty, Biswanath and Mahapatra, Santanu and Sood, A. K and Das, Anindya},
  
   journal = {npj 2D Materials and Applications},
  
  
   volume = {1},
  
   pages = {17},
   year = {2017},
   keywords = {ATK,Electronic properties and materials,area:2dmat,area:edevices,country:India,module:NEGF,user:academic},
  
   doi = {10.1038/s41699-017-0017-3},
  
}
Jakub Planer, Ab-initio výpočty elektronických a strukturních vlastností olovo-zirkonátu-titanátu (PZT), pp. 1--75 (2017)
Abstract    BibTeX    URL: http://hdl.handle.net/11012/67804   
Abstract: This work is focused on Density Functional Theory (DFT) calculations of oxygen vacancy diffusion barriers in mixed perovskite lead zirconate titanate and its pure counterparts. We found out that barrier heights are different in lead titanate and lead zirconate caused by the different localization of the excess electrons due to the oxygen vacancy formation. Diffusion barriers were also determined for titanium-rich mixed phases and compared to experimental values. This work contributes to clarify unusually low experimentally measured diffusion coefficients in PZT. We found out that the induced vacancy states are forming localized bonds to the lead atoms which causes the oxygen vacancies to become immobile due to the increase of the activation energy of the diffusion process.
BibTeX:
@phdthesis{Planer2017,
   title = {Ab-initio výpočty elektronických a strukturních vlastností olovo-zirkonátu-titanátu (PZT)},
   author = {Planer, Jakub},
  
  
  
  
  
  
   pages = {1--75},
   year = {2017},
   keywords = {area:NEB,country:Czech Republic,module:Quantum,user:academic},
  
  
   url = {http://hdl.handle.net/11012/67804},
}
Ali H. Pourasl, Mohammad Taghi Ahmadi, Razali Ismail & Niayesh Gharaei, Gas adsorption effect on the graphene nanoribbon band structure and quantum capacitance, Adsorption, Vol. 23(6), pp. 767--777 (2017)
Abstract    BibTeX    DOI: 10.1007/s10450-017-9895-0   
Abstract: Graphene nanoribbons (GNRs) as a quasi-one dimensional (1D) narrow strip of graphene hold great potential for applications in variety of sensors because of pi-bonds that can react with chemical elements. Despite outstanding properties, graphene nanoribbons have not fully exploited for variety of application in nanoelectronic and nanosensors due to poor understanding of their physical, electrical properties and basic limitations on the synthesis. Therefore, in order to achieve analytical understanding on the interaction of the gas molecules with GNR surface and gas sensing mechanism, a theoretical method using tight binding model based on nearest neighbour approximation is developed in this study. Additionally, the adsorption effects of NO2 and CO2 gas molecules on the band structure and electrical properties of the GNRFET based gas sensor are investigated. Based on the proposed model numerical simulation is carried out which emphasizes the significant effect of the gas adsorption on the band structure and electrical properties of GNRs. On the other hand, quantum capacitance created between metal gate and channel as a sensing parameter is considered and its variations when GNR exposed to the NO2 and CO2 molecules are analytically modelled. Moreover, the adsorption energy and charge transfer occurred during gas molecules interaction with GNR surface are calculated. Also band structure and I–V characteristics are analysed using first principle calculation based on density functional theory. The current–voltage analysis clearly indicates the changes of the quantum capacitance when exposed to the gas molecules. The results of the proposed model are compared with the available experimental data or data obtained by density functional theory (DFT) calculations and good agreements are observed.
BibTeX:
@article{Pourasl2017,
   title = {Gas adsorption effect on the graphene nanoribbon band structure and quantum capacitance},
   author = {Pourasl, Ali H. and Ahmadi, Mohammad Taghi and Ismail, Razali and Gharaei, Niayesh},
  
   journal = {Adsorption},
  
  
   volume = {23},
   number = {6},
   pages = {767--777},
   year = {2017},
   keywords = {ATK,Band structure,Field effect transistor,Gas detection,I–V characteristics,Quantum capacitance,Tight binding method,area:graphene,area:sensors,country:Malaysia,module:NEGF,user:academic},
  
   doi = {10.1007/s10450-017-9895-0},
  
}
Ruge Quhe, Shenyan Feng, Jing Lu & Ming Lei, Electronic properties of layered phosphorus heterostructures, Physical Chemistry Chemical Physics, Vol. 19(2), pp. 1229--1235 (2017)
Abstract    BibTeX    DOI: 10.1039/C6CP06583J   
Abstract: Two-dimensional (2D) layered phosphorus possesses multiple structural phases with different properties. By using ab initio approaches, the electronic properties of vertical heterostructured compounds of different structural phases of layered phosphorus have been studied. Both type-I (symmetric) and type-II (staggered) band alignments have been realized in the van der Waals heterostructures. Through appropriate doping, the type-II band alignment can be further tuned to type-III (broken). The multiple types of band alignment suggest great potential of phase manipulated 2D phosphorus for next-generation novel electronics.
BibTeX:
@article{Quhe2017,
   title = {Electronic properties of layered phosphorus heterostructures},
   author = {Quhe, Ruge and Feng, Shenyan and Lu, Jing and Lei, Ming},
  
   journal = {Physical Chemistry Chemical Physics},
  
  
   volume = {19},
   number = {2},
   pages = {1229--1235},
   year = {2017},
   keywords = {ATK,area:2dmat,country:China,module:NEGF,user:academic},
  
   doi = {10.1039/C6CP06583J},
  
}
Ruge Quhe, Yangyang Wang, Meng Ye, Qiaoxuan Zhang, Jie Yang, Pengfei Lu, Ming Lei & Jing Lu, Black phosphorus transistors with van der Waals-type electrical contacts, Nanoscale, Vol. 9(37), pp. 14047--14057 (2017)
Abstract    BibTeX    DOI: 10.1039/C7NR03941G   
Abstract: Contact engineering is a possible solution to decrease the pervasive Schottky barrier in a two dimensional (2D) material transistor with bulk metal electrodes. In this paper, two kinds of typical van der Waals (vdW)-type electrical contacts (a 2D metal contact and a 2D material/bulk metal hybrid contact) in monolayer (ML) black phosphorus (BP) transistors are investigated by ab initio energy band calculations and quantum transport simulations. Compared with the traditional bulk metal Ni contact, the gate electrostatic control is significantly improved by using both 2D graphene and borophene electrodes featuring a decrease of 30–50% in the subthreshold swing and an increase by a factor of 4–7 in the on-state current due to the depressed metal induced gap states and reduced screening of the 2D metal electrodes to the gate. In contrast, graphene insertion between the Ni electrode and ML BP shows only a slight improvement in the gate electrostatic control ability and BN insertion shows almost no improvement. The higher efficiency using the 2D metal contact than the 2D material/bulk metal hybrid contact in improving the ML BP FET device performance also provides helpful guidance in the selection of vdW-type electrical contacts of other 2D transistors.
BibTeX:
@article{Quhe2017a,
   title = {Black phosphorus transistors with van der Waals-type electrical contacts},
   author = {Quhe, Ruge and Wang, Yangyang and Ye, Meng and Zhang, Qiaoxuan and Yang, Jie and Lu, Pengfei and Lei, Ming and Lu, Jing},
  
   journal = {Nanoscale},
  
  
   volume = {9},
   number = {37},
   pages = {14047--14057},
   year = {2017},
   keywords = {ATK,area:2dmat,area:edevices,area:interfaces,country:China,module:NEGF,user:academic},
  
   doi = {10.1039/C7NR03941G},
  
}
Dipankar Saha & Santanu Mahapatra, Anisotropic transport in 1T′ monolayer MoS 2 and its metal interfaces, Physical Chemistry Chemical Physics, Vol. 19(16), pp. 10453--10461 (2017)
Abstract    BibTeX    DOI: 10.1039/C7CP00816C   
Abstract: The investigation of crystallographic orientation dependent carrier transport in a material could lead to novel electronic devices and circuit applications. Although the out-of-plane carrier transport in layered transition metal dichalcogenides (TMDs) is expected to differ from its normal counterpart, in-plane anisotropy is not so common in such materials. The symmetric honeycomb structure of a semiconducting 2H phase MoS2 crystal limits the in-plane anisotropy. However such possibility in a distorted 1T phase i.e., the 1T′ phase of the MoS2 crystal has not yet been explored. Using first principles based quantum transport calculations we demonstrate that, due to the clusterization of “Mo” atoms in 1T′ MoS2, the transmission along the zigzag direction is significantly higher than that in the armchair direction. Since the metallic 1T′ phase finds application in realizing low resistive metal–MoS2 contacts, we further extend this study to the 1T′ MoS2 interface with gold and palladium by developing atomistic models for the optimized metal–1T′ MoS2 edge contact geometries. Analysing the transmission spectra and electronic conductance values we show that the metal–zigzag 1T′ MoS2 interfaces provide best case results, irrespective of the choice of metal. Moreover, we observe that edge contact geometries with the gold electrodes offer lesser resistances, compared to those with palladium electrodes. Our findings could pave the way for designing high performance phase-engineered MoS2 based electron devices.
BibTeX:
@article{Saha2017c,
   title = {Anisotropic transport in 1T′ monolayer MoS 2 and its metal interfaces},
   author = {Saha, Dipankar and Mahapatra, Santanu},
  
   journal = {Physical Chemistry Chemical Physics},
  
  
   volume = {19},
   number = {16},
   pages = {10453--10461},
   year = {2017},
   keywords = {ATK,area:2dmat,country:India,module:NEGF,user:academic},
  
   doi = {10.1039/C7CP00816C},
  
}
Dipankar Saha & Santanu Mahapatra, Asymmetric Junctions in Metallic–Semiconducting–Metallic Heterophase MoS 2, IEEE Transactions on Electron Devices, Vol. 64(5), pp. 2457--2460 (2017)
Abstract    BibTeX    DOI: 10.1109/TED.2017.2680453    URL: http://ieeexplore.ieee.org/document/7887711/   
Abstract: Symmetry of the source–channel and drain– channel junction is a unique property of a metal-oxidesemiconductor field effect transistor (MOSFET), which needs to be preserved while realizing sub-decananometer channel length devices using advanced technology. Employing experimental-findings-driven atomistic modeling techniques, we demonstrate that such symmetry might not be preserved in an atomically thin phase-engineered MoS2-based MOSFET. It originates from the two distinct atomic patterns at phase boundaries (β and β*) when the semiconducting phase (channel) is sandwiched between the two metallic phases (source and drain). We develop a geometrically optimized atomic model of two independent heterophase structures comprising β and β* interfaces and study their electrical characteristicsusing density functional theory nonequilibriumGreen's function formalism. We further study the effect of semiconductor doping on the transmission of those planar devices and show that irrespectiveof the doping concentration, these heterophase structures exhibit asymmetric barrier heights. Our findings could be useful for designing integrated circuits using such advanced transistors.
BibTeX:
@article{Saha2017a,
   title = {Asymmetric Junctions in Metallic–Semiconducting–Metallic Heterophase MoS 2},
   author = {Saha, Dipankar and Mahapatra, Santanu},
  
   journal = {IEEE Transactions on Electron Devices},
  
  
   volume = {64},
   number = {5},
   pages = {2457--2460},
   year = {2017},
   keywords = {ATK,Application,Atomistic model,MOS2 TRANSISTORS,MOSF,MoS2,NEGF,area:2dmat,area:edevices,area:interfaces,area:semi,country:India,density functional theory,doping,effective electron barrier,module:NEGF,nonequilibrium Green's function,phase boundary,phase-engineered MoS₂,semiconductor device},
  
   doi = {10.1109/TED.2017.2680453},
   url = {http://ieeexplore.ieee.org/document/7887711/},
}
DIpankar Saha & Santanu Mahapatra, Asymmetric Junctions in Metallic-Semiconducting-Metallic Heterophase MoS2, IEEE Transactions on Electron Devices, Vol. 64(5), pp. 2457--2460 (2017)
Abstract    BibTeX    DOI: 10.1109/TED.2017.2680453    URL: http://ieeexplore.ieee.org/document/7887711/   
Abstract: Symmetry of the source–channel and drain– channel junction is a unique property of a metal-oxidesemiconductor field effect transistor (MOSFET), which needs to be preserved while realizing sub-decananometer channel length devices using advanced technology. Employing experimental-findings-driven atomistic modeling techniques, we demonstrate that such symmetry might not be preserved in an atomically thin phase-engineered MoS2-based MOSFET. It originates from the two distinct atomic patterns at phase boundaries (β and β*) when the semiconducting phase (channel) is sandwiched between the two metallic phases (source and drain). We develop a geometrically optimized atomic model of two independent heterophase structures comprising β and β* interfaces and study their electrical characteristicsusing density functional theory nonequilibriumGreen's function formalism. We further study the effect of semiconductor doping on the transmission of those planar devices and show that irrespectiveof the doping concentration, these heterophase structures exhibit asymmetric barrier heights. Our findings could be useful for designing integrated circuits using such advanced transistors.
BibTeX:
@article{Saha2017,
   title = {Asymmetric Junctions in Metallic-Semiconducting-Metallic Heterophase MoS2},
   author = {Saha, DIpankar and Mahapatra, Santanu},
  
   journal = {IEEE Transactions on Electron Devices},
  
  
   volume = {64},
   number = {5},
   pages = {2457--2460},
   year = {20