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Journal articles
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.
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 : Thursday, February 25, 2021 - 11:04:56 AM
Contributor : Laurent Jonchère <>
Submitted on : Friday, December 22, 2017 - 10:15:27 AM
Last modification on : Thursday, February 25, 2021 - 11:04:56 AM