https://doi.org/10.1140/epjb/s10051-025-00896-4
Regular Article - Solid State and Materials
Unveiling the thermoelectric potential of perthioborate MBS₃(M = Rb;Cs) compounds: insights from DFT calculations
1
Laboratory of Materials for the Application and Valorization of Renewable Energies (LMAVER), Amar Telidji University, B.P. 37G, 03000, Laghouat, Algeria
2
Mount Saint Vincent University, B3M 2J6, Halifax, NS, Canada
3
Laboratoire de Physique Des Matériaux, Université Amar Telidji de Laghouat, BP 37G, 03000, Laghouat, Algeria
a s.maabed@lagh-univ.dz, said.maabed@gmail.com
Received:
16
January
2025
Accepted:
5
March
2025
Published online:
23
March
2025
This study presents a thorough theoretical investigation of perthioborate MBS₃ (M = Rb, Cs), a type of chalcogenometallate structure, using density functional theory to evaluate their suitability for thermoelectric applications. We examine the interconnections among their electronic, elastic, and thermoelectric properties. Electronic structure calculations reveal that these materials possess an indirect bandgap equal to 1.9 eV for M = Rb and 2.1 eV for M = Cs. Both RbBS₃ and CsBS₃ display low elastic constants, enhanced phonon anharmonicity and reduced thermal conductivity, which positions them as promising candidates for thermoelectric use. They also exhibit a substantial Seebeck coefficient and excellent electrical conductivity, especially along the zz direction, with values surpassing 400,000 Ω⁻1m⁻1 at 300 K. Within the temperature range of 400 K to 600 K, both materials demonstrate a high figure of merit close to 1. These theoretical insights highlight the promising potential of perthioborate materials for high-performance thermoelectric applications.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-00896-4.
The original online version of this article was revised: In this article the author’s name Chérif F. Matta was incorrectly written as Cherif Mtta.
A correction to this article is available online at https://doi.org/10.1140/epjb/s10051-025-00912-7.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
corrected publication 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.
