https://doi.org/10.1140/epjp/s13360-024-04921-w
Regular Article
First-principle analysis of optical and thermoelectric properties in alkaline-based perovskite compounds AInCl3 (A = K, Rb)
1
Department of Physics, Birla Institute of Technology, 835215, Mesra, Ranchi, Jharkhand, India
2
Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, 10607, Taipei, Taiwan
3
MacDermid Alpha Electronics Solutions Company, 32062, Taoyuan, Taiwan
4
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University, B.P. 1014, Rabat, Morocco
5
CRMEF of Beni Mellal-Khénifra, Beni Mellal, Morocco
6
Laboratory of Nanostructures and Advanced Materials, Mechanics and Thermofluids, Faculty of Sciences and Technologies, Hassan II University of Casablanca, Mohammedia, Morocco
7
Radiation Physics Laboratory (LPR), Department of Physics, Faculty of Sciences, Badji Mokhtar University, BP 12, 23000, Annaba, Algeria
8
Palestinian Ministry of Education and Higher Education, Nablus, Palestine
Received:
12
October
2023
Accepted:
12
January
2024
Published online:
4
February
2024
This study utilized density functional theory (DFT) within Wien2K code to assess the physical characteristics of cubic halide perovskites AInCl3 (A = Rb, K). Structural optimization was carried out using the generalized gradient approximation (GGA), and electronic properties were computed employing the modified Becke–Johnson potential (mBJ). The stability of these compounds was confirmed through formation energy calculations and phonon dispersion analysis, further supported by the determination of various elastic coefficients, demonstrating their mechanical stability and natural ductility. Furthermore, optical parameters such as refractive index, reflectivity, absorption coefficient, and loss functions were estimated and analyzed. Notably, transport properties were investigated for RbInCl3 and KInCl3. AInCl3 (A = Rb, K) exhibited a high Seebeck coefficient and achieved the largest figure of merit, approximately 0.99, signifying their significant potential for thermoelectric applications.
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 Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. 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.