Investigation of lattice thermal conductivity of x3 borophene and b12 borophene: A Reverse Non-Equilibrium Molecular Dynamics Study

Borophene, a two-dimensional material comprised of boron atoms, demonstrates distinctive characteristics like high thermal conductivity, electrical conductivity and mechanical strength [1]. Recently, several two-dimensional boron structures have been proposed and only a few of them have been effecti...

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Bibliographic Details
Published inElectrical and Computer Engineering (ICECE), International Conference on pp. 736 - 740
Main Authors Sarkar, Shovon, Alam, Mahbub
Format Conference Proceeding
LanguageEnglish
Published IEEE 18.12.2024
Subjects
2D material
Boron
Conductivity
Density functional theory
DFT
Discrete Fourier transforms
Electrons
Lattices
nanosheet
PDOS
RNEMD
Simulation
Temperature
Thermal conductivity
Thermal engineering
vacancy
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Summary:Borophene, a two-dimensional material comprised of boron atoms, demonstrates distinctive characteristics like high thermal conductivity, electrical conductivity and mechanical strength [1]. Recently, several two-dimensional boron structures have been proposed and only a few of them have been effectively synthesized. In this work, the thermal conductivity (TC) was examined at various temperature using a Reverse Non-Equilibrium Molecular Dynamics Study approach. Additionally, Density functional theory (DFT) calculations reveal projected density of states (PDOS) of different crystal borophene structure. The result shows that both b12 and x3 structures, thermal conductivity increases with the length of the sample in the zigzag direction while it is independent of its width size. Our research will assist in the improvement of devices based on borophene for thermoelectric uses.
ISSN:2771-7917
DOI:10.1109/ICECE64886.2024.11024894