Theoretical Investigations of the BaRh 2 Ge 4 X 6 (X = S, Se, Te) Compounds

Pascal Boulet and Marie-Christine Record
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Pascal Boulet: Aix-Marseille University, UFR Sciences, CNRS, Madirel, 13013 Marseille, France
Marie-Christine Record: Aix-Marseille University, UFR Sciences, CNRS, IM2NP, 13013 Marseille, France

Energies, 2020, vol. 13, issue 23, 1-21

Abstract: The thermoelectric (TE) properties of the BaM 2 Ge 4 X 6 compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh 2 Ge 4 Te 6 , for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh 2 Ge 4 S 4 Te 2 by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds.

Keywords: thermoelectricity; chalcogenides; DFT calculations; transport properties; QTAIM (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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