An efficient nonequilibrium Green’s function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes

2007 ◽  
Vol 127 (19) ◽  
pp. 194710 ◽  
Author(s):  
Zekan Qian ◽  
Rui Li ◽  
Shimin Hou ◽  
Zengquan Xue ◽  
Stefano Sanvito
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Molecular Devices ◽  
Theory Approach ◽  
Functional Theory ◽  
One Dimensional ◽  
Function Formalism ◽  
Electron Transport Properties

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...

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.

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.

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