Optical fingerprints and electron transport properties of DNA bases adsorbed on monolayer MoS2

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60223-60230 ◽  
Author(s):  
Munish Sharma ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Dna Bases ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
Electron Transport Properties

Electronic, optical and transport properties of DNA nucleobase adsorbed on monolayer MoS2 has been investigated using density functional theory.

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

Electronic stability and electron transport properties of atomic wires anchored on the MoS2 monolayer

2014 ◽  
Vol 16 (37) ◽  
pp. 20157-20163 ◽  
Author(s):  
Ashok Kumar ◽  
Douglas Banyai ◽  
P. K. Ahluwalia ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Wires ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Electron Transport Properties ◽  
The Stability

The stability, electronic structure, and electron transport properties of metallic monoatomic wires anchored on the MoS2 monolayer are investigated within the density functional theory.

scholarly journals Electron Transport Properties of PAl12-Based Cluster Complexes

2021 ◽  
Author(s):  
John Shen ◽  
Haiying He ◽  
Turbasu Sengupta ◽  
Dinesh Bista ◽  
Arthur C. Reber ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Cluster Complexes ◽  
Electronic Transport Properties ◽  
Electron Transport Properties ◽  
Non Equilibrium Green’S Function

The electronic transport properties of PAl12-based cluster complexes are investigated by density functional theory (DFT) in combination with the non-equilibrium Green’s function (NEGF) method. Joining two PAl12 clusters via a...

Electron transport properties of fulgide-based photochromic switches

RSC Advances ◽  
2015 ◽  
Vol 5 (33) ◽  
pp. 26438-26442 ◽  
Author(s):  
G. A. Nemnes ◽  
Camelia Visan
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electron Transport Properties

The transport properties of fulgide-based photochromic switches are investigated in the framework of density functional theory calculations.

Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 60376-60381 ◽  
Author(s):  
Tong Chen ◽  
Lingling Wang ◽  
Xiaofei Li ◽  
Kaiwu Luo ◽  
Liang Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

By using the nonequilibrium Green's function formalism combined with the density-functional theory, we present a theoretical study of the spin-dependent electron transport of a chromium porphyrin-based molecule device.

Tuning the structures and electron transport properties of ultrathin Cu nanowires by size and bending stress using DFT and DFTB methods

RSC Advances ◽  
2015 ◽  
Vol 5 (29) ◽  
pp. 22463-22470 ◽  
Author(s):  
C. He ◽  
G. Liu ◽  
W. X. Zhang ◽  
Z. Q. Shi ◽  
S. L. Zhou
Keyword(s):  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Bending Stress ◽  
Functional Theory ◽  
Flexible Displays ◽  
Cu Nanowires ◽  
Bending Stresses ◽  
Electron Transport Properties

Electron transport properties of ultrathin Cu nanowires with diameters of 0.2–1.0 nm under different bending stresses are reported, using density functional theory and density-functional-based tight-binding approaches, for application in flexible displays and solar cells.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Thermoelectric transport properties of (Ti1−cAlc)NiSn half-Heusler alloy

2020 ◽  
Vol 22 (3) ◽  
pp. 1566-1574 ◽  
Author(s):  
Daniel Rabin ◽  
Theodora Kyratsi ◽  
David Fuks ◽  
Yaniv Gelbstein
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Microstructure Evaluation ◽  
Thermoelectric Transport Properties

The influence of Al on the thermoelectric properties of the half-Heusler (HH) TiNiSn compound is reported. The research combined ab initio density functional theory (DFT) calculations with experimental microstructure evaluation and measurements of the transport properties.

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