Significantly enhanced thermoelectric performance in intermediate weak-coupling C8-BTBT molecular junction with p/n type electrode doping

2021 ◽  
Author(s):  
Bei Zhang ◽  
shidong zhang ◽  
Jiwei Dong ◽  
Yaoxing Sun ◽  
Fangping Ouyang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Weak Coupling ◽  
Density Functional ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Molecular Junction ◽  
Functional Theory ◽  
Delicate Balance ◽  
Central Molecule

For single-molecular junction, inherent energy mismatch between central molecule and electrodes requires a delicate balance between electronic and phonon transport properties. Based on a combination of density functional theory and...

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).

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...

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.

Ab initio calculations of quantum transport of Au–GaN–Au nanoscale junctions

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51838-51844 ◽  
Author(s):  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method.

Research on charge-transport properties of TTF–TTP derivatives and organic interfaces

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57057-57068 ◽  
Author(s):  
Shi Ya-Rui ◽  
Wei hui-ling ◽  
Liu Yu-Fang
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Organic Interfaces

The electronic and charge transport properties of four derivative groups containing nineteen different derivative compounds were theoretically investigated by density functional theory (DFT) based on the Marcus–Hush theory.

scholarly journals Environmentally hazardous gas sensing ability of MoS2-nanotubes: an insight from the electronic structure and transport properties

2021 ◽  
Author(s):  
Nabajyoti Baildya ◽  
Narendra Nath Ghosh ◽  
Asoke P. Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transport Properties ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Mos2 Nanotubes ◽  
Hazardous Gas

The ability of the (6,6) MoS2-nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT).

Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

2017 ◽  
Vol 47 (2) ◽  
pp. 1293-1301 ◽  
Author(s):  
Shivam Kansara ◽  
Sanjeev K. Gupta ◽  
Yogesh Sonvane ◽  
Kirill A. Nekrasov ◽  
Natalia V. Kichigina
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Platinum Oxide ◽  
Functional Theory

Tunable spectra and charge transfer process of benzodifurandione-based polymer by sulfur substitution

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18492-18500 ◽  
Author(s):  
Chaofan Sun ◽  
Dawei Qi ◽  
Yuanzuo Li ◽  
LinPo Yang
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Transfer Process ◽  
Ground State ◽  
Density Functional ◽  
Charge Transfer Process ◽  
Functional Theory ◽  
Ground State Geometry

The ground state geometry, optical and charge transport properties of benzodifurandione-based PPV (BDPPV) have been studied with density functional theory methods.

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