scholarly journals Charge transport properties of bulkTa3N5from first principles

2016 ◽  
Vol 93 (3) ◽  
Author(s):  
Juliana M. Morbec ◽  
Giulia Galli
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
First Principles

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).

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

The spin-charge transport properties for a graphene-based molecular junction: A first-principles study

2017 ◽  
Vol 48 ◽  
pp. 357-364 ◽  
Author(s):  
Liemao Cao ◽  
Xiaobo Li ◽  
Guang Liu ◽  
Ziran Liu ◽  
Guanghui Zhou
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Molecular Junction ◽  
First Principles Study

Spin-charge transport properties for graphene/graphyne zigzag-edged nanoribbon heterojunctions: A first-principles study

Carbon ◽  
2018 ◽  
Vol 127 ◽  
pp. 519-526 ◽  
Author(s):  
Liemao Cao ◽  
Xiaobo Li ◽  
Chunxia Jia ◽  
Guang Liu ◽  
Ziran Liu ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
First Principles Study

scholarly journals Electronic conductivity of polymer electrolytes: electronic charge transport properties of LiTFSI-doped PEO

2020 ◽  
Vol 22 (15) ◽  
pp. 7680-7684 ◽  
Author(s):  
Mikael Unge ◽  
Harish Gudla ◽  
Chao Zhang ◽  
Daniel Brandell
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Band Gap ◽  
First Principles ◽  
Polymer Electrolytes ◽  
Electronic Conductivity ◽  
Electronic Conduction ◽  
Electronic Charge

Electronic conduction in polymer electrolytes in batteries will be of importance when it is made very thin. We calculate electronic charge transport properties from first principles, e.g. it is shown that the band gap of PEO with LiTFSI can reduce to 0.6 eV.

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