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First Principles Optoelectronic Calculations of BeSeO3

27 September 2024, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Using a first principles approach the optoelectronic properties of monoclinic BeSeO3 is investigated with Density Function Theory (DFT) for application in photonics with a calculated band gap of 4.34 eV, refractive index of 2.16 and absorption coefficient of approximately zero within the visible light range (400-700 nm) such that BeSeO3 is characterized to be a wide bandgap semiconductor with stable optical transmission

Keywords

Metal Oxide
Beryllium
Optoelectronics
DFT

Supplementary materials

Title
Description
Actions
Title
BeSeO3 CIF
Description
VESTA generated BeSeO3 CIF for DFT calculations
Actions
Title
CuSeO3 CIF
Description
Obtained from ICSD with ID ICSD: 29507
Actions

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Version History

Sep 27, 2024 Version 1

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The content is available under CC BY NC 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2024-mxvlp
D O I: 10.26434/chemrxiv-2024-mxvlp [opens in a new tab]

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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