Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

First Principles ◽

Boron Doped

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers.

First-principles calculations to investigate mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP

Results in Physics ◽

10.1016/j.rinp.2021.104068 ◽

2021 ◽

pp. 104068

Author(s):

F. Parvin ◽

M.A. Hossain ◽

I. Ahmed ◽

K. Akter ◽

A.K.M.A. Islam

Keyword(s):

First Principles ◽

Type Semiconductor ◽

P Type

The electronic structure and thermoelectric properties of BiTl9Te6 and SbTl9Te6: First-principles calculations

Journal of Applied Physics ◽

10.1063/1.4938058 ◽

2015 ◽

Vol 118 (23) ◽

pp. 235703 ◽

Cited By ~ 1

Author(s):

Li Bin Guo ◽

Lingyun Ye ◽

Yuan Xu Wang ◽

Jue Ming Yang ◽

Yu Li Yan ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations

Electronic, Elastic, Optical and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations

SSRN Electronic Journal ◽

10.2139/ssrn.3967344 ◽

2021 ◽

Author(s):

M. K. Bamgbose ◽

F. Ayedun ◽

G. T. Solola ◽

A. A. Musari ◽

Stephane Kenmoe ◽

...

Keyword(s):

First Principles ◽

First Principles Calculations

Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽

10.1039/c9ra04736k ◽

2019 ◽

Vol 9 (44) ◽

pp. 25900-25911 ◽

Cited By ~ 3

Author(s):

Esmaeil Pakizeh ◽

Jaafar Jalilian ◽

Mahnaz Mohammadi

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Transport Theory ◽

Boltzmann Transport ◽

Functional Theory ◽

Boltzmann Transport Theory ◽

The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

First principles calculations of the thermoelectric properties of α-MnO2 and β-MnO2

The European Physical Journal B ◽

10.1140/epjb/e2018-90321-4 ◽

2018 ◽

Vol 91 (12) ◽

Cited By ~ 2

Author(s):

Mirriam Chepkoech ◽

Daniel P. Joubert ◽

George O. Amolo

Keyword(s):

First Principles ◽

First Principles Calculations

Enhancement of the electronic thermoelectric properties of bulk strained silicon-germanium alloys using the scattering relaxation times from first-principles calculations

Journal of Applied Physics ◽

10.1063/1.5117345 ◽

2019 ◽

Vol 126 (21) ◽

pp. 215103

Author(s):

F. Murphy-Armando

Keyword(s):

First Principles ◽

Silicon Germanium ◽

Relaxation Times ◽

Strained Silicon ◽

Silicon Germanium Alloys

Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽

10.3390/ma13214945 ◽

2020 ◽

Vol 13 (21) ◽

pp. 4945

Author(s):

Li-Hua Qu ◽

Xiao-Long Fu ◽

Chong-Gui Zhong ◽

Peng-Xia Zhou ◽

Jian-Min Zhang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Compressive Strain ◽

Oxygen Adsorption ◽

Strain Engineering ◽

Pristine Graphene ◽

Boron Doped ◽

Calculation Results ◽

Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

High thermoelectric performance of the distorted bismuth(110) layer

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01958g ◽

2016 ◽

Vol 18 (26) ◽

pp. 17373-17379 ◽

Cited By ~ 11

Author(s):

L. Cheng ◽

H. J. Liu ◽

J. Zhang ◽

J. Wei ◽

J. H. Liang ◽

...

Keyword(s):

Transport Equation ◽

First Principles ◽

Boltzmann Transport Equation ◽

Thermoelectric Performance ◽

Boltzmann Transport

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons.