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.

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...

Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides

2017 ◽  
Vol 5 (46) ◽  
pp. 12097-12104 ◽  
Author(s):  
Rabih Al Rahal Al Orabi ◽  
Benoît Boucher ◽  
Bruno Fontaine ◽  
Philippe Gall ◽  
Christophe Candolfi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boltzmann Equation ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Approach ◽  
Functional Theory ◽  
The Boltzmann Equation

The transport properties of cluster-based molybdenum chalcogenides are studied using a computational approach based on density functional theory calculations and the Boltzmann equation.

scholarly journals Electronic, vibrational, and charge-transport properties of benzothienobenzothiophene–TCNQ co-crystals

2020 ◽  
Vol 4 (12) ◽  
pp. 3623-3631 ◽  
Author(s):  
Ajith Ashokan ◽  
Caitlin Hanson ◽  
Nathan Corbin ◽  
Jean-Luc Brédas ◽  
Veaceslav Coropceanu
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The electronic, optical, vibrational, and charge-transport properties of a series of benzothienobenzothiophene–TCNQ co-crystals are discussed on the basis of density functional theory calculations.

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