Prediction of Electronic and Optical Properties of Boron Selenide BSe (2H) monolayer based on First-Principles

Prediction of Electronic and Optical Properties of Boron Selenide BSe (2H) monolayer based on First-Principles

Pushkar Mishra and Yogesh Sonvane

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Abstract. In this study, we examined some properties of 2D monolayer of Boron selenide BSe (2H) such as structural, electronic and optical properties. The BSe (2H) monolayer has an indirect bandgap of 2.62eV from Γ to M points. We explored from density of states (DOS), in valance band close to fermi level 4p state of selenium (Se) atom is hybridized with 2p state of B atom, but close to lower part of conduction band 2p state of boron (B) atom is ascendant over the 4p state of selenium atom. We have also calculated optical parameter like imaginary and real component of dielectric function, refractive index, absorption coefficient from random phase approximation method(RPA).

First-Principles Calculations, 2D Material, Electronic Structure, Dielectric Constant

Published online 3/25/2022, 5 pages
Copyright © 2022 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA

Citation: Pushkar Mishra and Yogesh Sonvane, Prediction of Electronic and Optical Properties of Boron Selenide BSe (2H) monolayer based on First-Principles, Materials Research Proceedings, Vol. 22, pp 65-69, 2022


The article was published as article 9 of the book Functional Materials and Applied Physics

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