https://doi.org/10.1140/epjb/s10051-025-00862-0
Regular Article - Solid State and Materials
First-principles calculations to investigate thermal and optical response properties of CdSe
Te
alloys
1
Department of Physics, Addis Ababa University, P.O.Box 1176, Addis Ababa, Ethiopia
2
Department of Physics, Wolkite University, P.O.Box 07, Wolkite, Ethiopia
3
Department of Physics, Dilla University, P.O.Box 419, Dilla, Ethiopia
Received:
28
October
2024
Accepted:
7
January
2025
Published online:
28
January
2025
This study investigates the structural, electronic, thermal, and optical properties of the zinc blende CdSeTe
alloy systems (where x = 0.0, 0.25, 0.50, 0.75, and 1.0 using first-principles density functional theory (DFT) calculations. To analyze the electronic structure and related properties, we employed the full-potential linear-augmented plane wave (FP-LAPW) method, utilizing the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional and Hubbard correction (U). To understand the thermodynamical properties of these alloys, we performed quasi-harmonic lattice dynamics calculations considering phonon-phonon interactions. This approach enabled us to compute phonon group velocities, phonon lifetimes, and lattice thermal conductivity. The findings are compared with relevant previous theoretical and experimental studies, and, thus, provide valuable insights into the structural, electronic, thermal, and optical characteristics of CdSe
Te
alloys. Our study reveals that the CdSe
Te
ternary alloy has a potential as a better promising candidate for dual energy conversion applications by behaving as a photovoltaic as well as thermoelectric material.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) 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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) 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.