A combined nonequilibrium Green’s function/density-functional theory study of electrical conducting properties of artificial DNA duplexes

2012 ◽  
Vol 53 (1) ◽  
pp. 416-424 ◽  
Author(s):  
Akisumi Okamoto ◽  
Yaku Maeda ◽  
Takayuki Tsukamoto ◽  
Yasuyuki Ishikawa ◽  
Noriyuki Kurita
Keyword(s):  
Density Functional Theory ◽  
Green's Function ◽  
Density Functional ◽  
Dna Duplexes ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Artificial Dna ◽  
Electrical Conducting ◽  
Function Density

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...

Monolayer InSe photodetector with strong anisotropy and surface-bound exciton

2021 ◽  
Author(s):  
Siyan Gao ◽  
Liang Liu ◽  
Bo Wen ◽  
Xi Zhang
Keyword(s):  
Density Functional Theory ◽  
Green's Function ◽  
Density Functional ◽  
Critical Role ◽  
Time Dependent ◽  
Strong Anisotropy ◽  
Functional Theory ◽  
Plane Anisotropy ◽  
Function Density ◽  
Dependent Density

The in-plane anisotropy of monolayer InSe plays a critical role in the application of photodetectors. In this work, through nonequilibrium Green’s function density functional theory (NEGF-DFT) and time-dependent density functional...

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.

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 Current–voltage characteristics of borophene and borophane sheets

2017 ◽  
Vol 19 (32) ◽  
pp. 21461-21466 ◽  
Author(s):  
Sahar Izadi Vishkayi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Density Functional Theory ◽  
Green's Function ◽  
Density Functional ◽  
Theoretical Research ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Function Formalism ◽  
Current Voltage ◽  
Current Voltage Characteristics ◽  
Green's Function Formalism

Motivated by recent experimental and theoretical research on a monolayer of boron atoms, borophene, the current–voltage characteristics of three different borophene sheets, 2Pmmn, 8Pmmn, and 8Pmmm, are calculated using density functional theory combined with the nonequilibrium Green’s function formalism.

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