Spin-dependent transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges

2017 ◽  
Vol 19 (37) ◽  
pp. 25319-25323 ◽  
Author(s):  
Mavlanjan Rahman ◽  
Ke-chao Zhou ◽  
Qing-lin Xia ◽  
Yao-zhuang Nie ◽  
Guang-hua Guo
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Spin Polarized ◽  
Dependent Transport

We investigate the electronic structures and electronic transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges (O-zPNRs) by using the spin-polarized density functional theory and the nonequilibrium Green's function method.

Ab initio calculations of quantum transport of Au–GaN–Au nanoscale junctions

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51838-51844 ◽  
Author(s):  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method.

Perfect rectifying behavior induced by AA-P2 dopants in armchair silicene nanoribbon devices

RSC Advances ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 7042-7047 ◽  
Author(s):  
Caiping Cheng ◽  
Huifang Hu ◽  
Zhaojin Zhang ◽  
Haibo Zhang
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Band Structures ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Silicene Nanoribbons ◽  
Non Equilibrium Green’S Function

The band structures and electronic transport properties of AA-P2-doped armchair silicene nanoribbons (ASiNRs) were investigated by applying density-functional theory in combination with the non-equilibrium Green’s function method.

Thermal transport and spin-dependent Seebeck effect in parallel step-like zigzag graphene nanoribbon junctions

2020 ◽  
Vol 22 (34) ◽  
pp. 19100-19107
Author(s):  
Xingyi Tan ◽  
Lili Liu ◽  
Gui-Fang Du ◽  
Hua-Hua Fu
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic ◽  
Thermal Transport ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Seebeck Effect ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Dependent Transport

By using nonequilibrium molecular dynamic and density functional theory combined with nonequilibrium Green's function method, thermal transport and spin-dependent transport through a series of parallel step-like graphene nanoribbon (GNR) junctions are investigated.

Controllable Tuning of the Spin-Dependent Transport in the Graphene Sheet

2014 ◽  
Vol 668-669 ◽  
pp. 8-11
Author(s):  
Chun Mei Liu ◽  
Zhuan Li ◽  
Jun Ling Wang ◽  
Li Li Zhao ◽  
Yang Wang
Keyword(s):  
Density Functional Theory ◽  
Graphene Sheet ◽  
Density Functional ◽  
Edge States ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Dependent Transport ◽  
Non Equilibrium Green’S Function

Based on the non-equilibrium Green’s function in combination with the density-functional theory, The spin-dependent transport in the short graphene nanoribbon (graphene sheet) asymmetrically coupled to the electrodes of Au chains is investigated. It is found that a fully spin-polarized current (close to 100%) can be produced at the output port. The physics underlying attributes to the spatially separated edge states of the sheet caused by asymmetric contacts. Especially, the current's spin polarized direction can be tuned simply by changing the contact locations of the electrodes to the graphene sheet.

Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 60376-60381 ◽  
Author(s):  
Tong Chen ◽  
Lingling Wang ◽  
Xiaofei Li ◽  
Kaiwu Luo ◽  
Liang Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

By using the nonequilibrium Green's function formalism combined with the density-functional theory, we present a theoretical study of the spin-dependent electron transport of a chromium porphyrin-based molecule device.

Spin-resolved transport properties in zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15008-15015 ◽  
Author(s):  
Dan Zhang ◽  
Mengqiu Long ◽  
Xiaojiao Zhang ◽  
Jun Ouyang ◽  
Hui Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Polarized ◽  
The Stability ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Using the non-equilibrium Green's function method and spin-polarized density functional theory, we investigate the stability and spin-resolved transport properties of zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations.

Electronic transport properties of silicon carbide molecular junctions: first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91453-91462 ◽  
Author(s):  
Yi Mu ◽  
Zhao-Yi Zeng ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Non Equilibrium Green’S Function

The contact geometry and electronic transport properties of a silicon carbide (SiC) molecule coupled with Au (1 0 0) electrodes are investigated by performing density functional theory plus the non-equilibrium Green's function method.

scholarly journals Strain Investigation on Spin-Dependent Transport Properties of γ-Graphyne Nanoribbon Between Gold Electrodes

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Yun Li ◽  
Xiaobo Li ◽  
Shidong Zhang ◽  
Liemao Cao ◽  
Fangping Ouyang ◽  
...  
Keyword(s):  
Transport Properties ◽  
High Performance ◽  
Density Functional ◽  
Strain Engineering ◽  
Molecular Junctions ◽  
Spin Splitting ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

AbstractStrain engineering has become one of the effective methods to tune the electronic structures of materials, which can be introduced into the molecular junction to induce some unique physical effects. The various γ-graphyne nanoribbons (γ-GYNRs) embedded between gold (Au) electrodes with strain controlling have been designed, involving the calculation of the spin-dependent transport properties by employing the density functional theory. Our calculated results exhibit that the presence of strain has a great effect on transport properties of molecular junctions, which can obviously enhance the coupling between the γ-GYNR and Au electrodes. We find that the current flowing through the strained nanojunction is larger than that of the unstrained one. What is more, the length and strained shape of the γ-GYNR serves as the important factors which affect the transport properties of molecular junctions. Simultaneously, the phenomenon of spin-splitting occurs after introducing strain into nanojunction, implying that strain engineering may be a new means to regulate the electron spin. Our work can provide theoretical basis for designing of high performance graphyne-based devices in the future.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

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