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

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-03-23 DOI:10.1140/epjb/s10051-025-00896-4

Garadi Fatima, Said Maabed, Hanifi Mebarki, Mohamed Halit, Cherif Mtta, Lamin Ben Kamri Ahmed

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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.