Original Research
First-principles predictions: exploring semiconductor properties of BeXAs2 (X=Ge and Sn) for photovoltaic applications
Y. Megdoud
a
L. Tairi
b
Y. Benkrima
c
R. Meneceur
e
A. Lakel
f
S. Ghemid
b
H. Meradji
b
F. Baira
g

aInstitute of Sciences, University Centre of Tipaza, Algeria

bLPR Laboratory, Département of Physics, Faculty of Science, Badji Mokhtar

University, Annaba, Algeria

cEcole Normale Supérieure de Ouargla, 30000 Ouargla, Algeria

dResearch Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga16014 Algiers Algeria

e Unitfor the Development of Renewable Energies in Arid Zones (UDERZA), El

Oued University, Algeria

fMaterial Science Department, Faculty of Science, Biskra University, Biskra

07000, Algeria

gDepartment of sciences and technology, Faculty of technology, University of

Batna 2, Alleys 53, Constantine Avenue. Fésdis, Batna 05078, Algeria


Journal of Ovonic Research 2024, 20(4),435-443; https://doi.org/10.15251/JOR.2024.204.435
Submitted:Apr 06, 2024
Accepted:Jul 04, 2024
Published:Sept 01, 2024
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Cite This Article
Y. Megdoud ,L. Tairi ,Y. Benkrima ,R. Meneceur ,A. Lakel ,S. Ghemid ,H. Meradji ,F. Baira . (2024). Journal of Ovonic Research. First-principles predictions: exploring semiconductor properties of BeXAs2 (X=Ge and Sn) for photovoltaic applications, 20(4), ,435-443. https://doi.org/10.15251/JOR.2024.204.435
Abstract

In the course of this investigation, we performed ab initio calculations. The investigation systematically explored the physical features of chalcopyrite-phase BeXAs2 (X=Sn and Ge).

Total energy calculations incorporated the Wu-Cohen generalized gradient approximation (WC-GGA) [ 1] to consider the exchange-correlation potential. The analysis of band structures employed the modified Becke Johnson (mBJ) [2] potential approximation, renowned for its effectiveness in addressing concerns related to band gaps. The optical properties of these materials were further elucidated through the determination of the dielectric function and absorption coefficient. The analysis of electronic and optical characteristics underscores the potential applications of BeXAs2 compounds in photonics, optoelectronics, and photovoltaics. Notably, the results exhibit strong agreement with both prior theoretical investigations and experimental data.

©2026 by the authors. Submitted for possible open access publication under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
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