Electron transport across a metal-organic interface: Simulations using nonequilibrium Green's function and density functional theory

2013 ◽  
Vol 88 (7) ◽  
Author(s):  
Kurt Stokbro ◽  
Søren Smidstrup
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Metal Organic ◽  
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.

scholarly journals Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

2014 ◽  
Vol 2014 ◽  
pp. 1-5 ◽  
Author(s):  
Hirokazu Takaki ◽  
Nobuhiko Kobayashi ◽  
Kenji Hirose
Keyword(s):  
Electron Transport ◽  
Ab Initio ◽  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Green's Functions ◽  
Green’S Functions ◽  
Computational Techniques ◽  
Nonequilibrium Green's Function ◽  
Nonequilibrium Green’S Function

We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D) interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100)-Si(100)-Al(100) heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs), and dependence on the thickness of the Si layers.

Sign in / Sign up

Export Citation Format

Share Document