https://doi.org/10.1140/epjp/s13360-022-03271-9
Regular Article
Comparative first-principles calculations of structural, elastic, electronic and optical properties of orthorhombic inter-alkali metal chalcogenides NaLiSe and NaLiTe
1
Laboratory Studies of Surface and Interfaces of Solid Materials (LESIMS), Department of Physics, Faculty of Sciences, University Badji Mokhtar, P.O. Box 12, 23000, Annaba, Algeria
2
Department of Mathematics and Sciences, Faculty of Humanities and Sciences, Prince Sultan University, Riyadh, Saudi Arabia
Received:
28
March
2022
Accepted:
6
September
2022
Published online:
16
September
2022
This study reports theoretical calculations of structural, elastic, electronic and optical properties of inter-alkaline chalcogenides NaLiSe and NaLiTe. It is found that the structural parameters are in accordance with both theoretical and experimental values. The low values of the elastic moduli indicate that NaLiSe and NaLiTe are soft in nature. The analysis of the bulk modulus to shear modulus (B/G) ratio classifies NaLiSe as ductile while NaLiTe as brittle. The electronic properties reveal their semiconductor nature with a direct wide band gap of 2.98 and 2.75 eV for NaLiSe and NaLiTe, respectively, besides confirming their ionic behavior as manifested by the charge density distributions. The dielectric function, refractive index, reflectivity, optical conductivity, absorption spectra, extinction coefficient, and energy-loss spectrum are determined and discussed. This is the first quantitative theoretical prediction of the elastic and optical properties of these compounds and awaits experimental confirmation.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
