Unveiling the thermoelectric potential of perthioborate MBS₃(M = Rb;Cs) compounds: insights from DFT calculations

Garadi Fatima, Said Maabed (), Hanifi Mebarki, Mohamed Halit, Chérif F. Matta and Lamin Ben Kamri Ahmed
Additional contact information
Garadi Fatima: Amar Telidji University
Said Maabed: Amar Telidji University
Hanifi Mebarki: Amar Telidji University
Mohamed Halit: Amar Telidji University
Chérif F. Matta: Mount Saint Vincent University
Lamin Ben Kamri Ahmed: Université Amar Telidji de Laghouat

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 3, 1-13

Abstract: Abstract 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. Graphical abstract

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-00896-4 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:3:d:10.1140_epjb_s10051-025-00896-4

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-00896-4

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().