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

2020 ◽  
Vol 124 (10) ◽  
pp. 5853-5860 ◽  
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

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.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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...

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.

Treatment of Point Defects in Nanowire MOSFETs Using the Nonequilibrium Green’s Function Formalism

2004 ◽  
Vol 3 (3-4) ◽  
pp. 393-396 ◽  
Author(s):  
Marc Bescond ◽  
Jean-Luc Autran ◽  
Nicolas Cavassilas ◽  
Daniela Munteanu ◽  
Michel Lannoo
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Point Defects ◽  
Nonequilibrium Green's Function ◽  
Function Formalism ◽  
Nonequilibrium Green’S Function Formalism ◽  
Nanowire Mosfets ◽  
Nonequilibrium Green’S Function ◽  
Green's Function Formalism
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