scholarly journals General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function

2016 ◽  
Vol 93 (15) ◽  
Author(s):  
Daniele Stradi ◽  
Umberto Martinez ◽  
Anders Blom ◽  
Mads Brandbyge ◽  
Kurt Stokbro
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Semiconductor Interfaces ◽  
Nonequilibrium Green’S Function

High tunneling magnetoresistance induced by symmetry and quantum interference in magnetic molecular junctions

2021 ◽  
Author(s):  
Lin Huang ◽  
Yu-Jia Zeng ◽  
Dan Wu ◽  
Nan-Nan Luo ◽  
Ye-Xin Feng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Green's Function ◽  
Quantum Interference ◽  
Density Functional ◽  
Molecular Junctions ◽  
Tunneling Magnetoresistance ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Molecular Scale

Achieving high tunneling magnetoresistance (TMR) in molecular-scale junctions is attractive for their applications in spintronics. By using density-functional theory (DFT) in combination with the nonequilibrium Green's function (NEGF) method, we...

Controlling the electronic transport properties of the tetrapyrimidinyl molecule with atom modified sulfur bridge

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10675-10679 ◽  
Author(s):  
Jie Ma ◽  
Chuan-Lu Yang ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green's Function ◽  
Probe System

The effect of the modified sulfur bridge on the I–V characteristics of a two-probe system of tetrapyrimidinyl molecules and Au electrodes is explored based on density functional theory with nonequilibrium Green's function.

Multifunctional heterostructures constructed using MoS2 and WS2 nanoribbons

2016 ◽  
Vol 18 (39) ◽  
pp. 27468-27475 ◽  
Author(s):  
Yi Zhou ◽  
Jichen Dong ◽  
Hui Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green's Function

Using first-principles calculations based on nonequilibrium Green's function together with density functional theory, we investigated the electronic transport properties of some devices consisting of armchair and zigzag MoS2NRs/WS2NRs in-plane heterostructures.

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