Current–voltage characteristics of borophene and borophane sheets

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.

Download Full-text

Gas Sensing Performance of Pristine and Monovacant C6BN Monolayers Evaluated by Density Functional Theory and the Nonequilibrium Green’s Function Formalism

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b10553 ◽

2020 ◽

Vol 124 (10) ◽

pp. 5853-5860 ◽

Cited By ~ 2

Author(s):

Vasudeo Babar ◽

Sitansh Sharma ◽

Udo Schwingenschlögl

Keyword(s):

Density Functional Theory ◽

Green's Function ◽

Density Functional ◽

Gas Sensing ◽

Functional Theory ◽

Nonequilibrium Green's Function ◽

Function Formalism ◽

Nonequilibrium Green’S Function Formalism ◽

Green's Function Formalism ◽

Sensing Performance

Download Full-text

Geometry dependent current-voltage characteristics of ZnO nanostructures: A combined nonequilibrium Green’s function and density functional theory study

Applied Physics Letters ◽

10.1063/1.3259657 ◽

2009 ◽

Vol 95 (19) ◽

pp. 192101 ◽

Cited By ~ 12

Author(s):

Zhiwen Yang ◽

Bin Wen ◽

Roderick Melnik ◽

Shan Yao ◽

Tingju Li

Keyword(s):

Density Functional Theory ◽

Green’S Function ◽

Green's Function ◽

Density Functional ◽

Zno Nanostructures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nonequilibrium Green's Function ◽

Current Voltage ◽

Current Voltage Characteristics

Download Full-text

Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green’s function formalism

Physical Review B ◽

10.1103/physrevb.81.035409 ◽

2010 ◽

Vol 81 (3) ◽

Cited By ~ 12

Author(s):

D. Visontai ◽

I. M. Grace ◽

C. J. Lambert

Keyword(s):

Density Functional Theory ◽

Electron Transport ◽

Green’S Function ◽

Green's Function ◽

Density Functional ◽

Molecular Wires ◽

Functional Theory ◽

Function Formalism ◽

Green's Function Formalism

Download Full-text

Benchmarking the performance of density functional theory based Green’s function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems

The Journal of Chemical Physics ◽

10.1063/1.2397676 ◽

2006 ◽

Vol 125 (20) ◽

pp. 204717 ◽

Cited By ~ 24

Author(s):

Alexander Prociuk ◽

Ben Van Kuiken ◽

Barry D. Dunietz

Keyword(s):

Density Functional Theory ◽

Green’S Function ◽

Green's Function ◽

Density Functional ◽

Functional Theory ◽

Molecular Systems ◽

Self Energy ◽

Energy Models ◽

Function Formalism ◽

Green's Function Formalism

Download Full-text

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

Journal of Materials Chemistry C ◽

10.1039/d1tc00688f ◽

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...

Download Full-text

Multifunctional heterostructures constructed using MoS2 and WS2 nanoribbons

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05174j ◽

2016 ◽

Vol 18 (39) ◽

pp. 27468-27475 ◽

Cited By ~ 7

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.

Download Full-text

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

Computational Materials Science ◽

10.1016/j.commatsci.2011.08.022 ◽

2012 ◽

Vol 53 (1) ◽

pp. 416-424 ◽

Cited By ~ 2

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

Download Full-text

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

RSC Advances ◽

10.1039/c4ra14163f ◽

2015 ◽

Vol 5 (14) ◽

pp. 10675-10679 ◽

Cited By ~ 5

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.

Download Full-text