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Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides

Abstract : Molybdenum cluster chemistry is one of the richest series of cluster-based materials with nuclearities of up to 40. Among them, molybdenum chalcogenides are promising materials for high-temperature thermoelectric applications due to their intrinsic, extremely low thermal conductivities. In this paper, we studied the electronic transport properties of three selenides based on octahedral Mo-6 and bioctahedral Mo-9 motifs using band structure calculations and a semi-classical approach. The electronic structure of these materials is governed by the cluster units. Unlike the electronic conductivity, the computed thermopower hardly depends on the structural details suggesting that such a computational approach may be useful to identify new interesting candidates for thermoelectric applications among cluster-based materials.
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01671263
Contributor : Laurent Jonchère <>
Submitted on : Friday, December 22, 2017 - 10:15:27 AM
Last modification on : Monday, April 6, 2020 - 2:44:04 PM

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Rabih Al Rahal Al Orabi, Benoît Boucher, Bruno Fontaine, Philippe Gall, Christophe Candolfi, et al.. Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides. Journal of Materials Chemistry C, Royal Society of Chemistry, 2017, 5 (46), pp.12097-12104. ⟨10.1039/c7tc03977h⟩. ⟨hal-01671263⟩

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