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

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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 Mo6 and bioctahedral Mo9 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.

Graphical abstract: Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides

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Publication details

The article was received on 31 Aug 2017, accepted on 01 Nov 2017 and first published on 02 Nov 2017


Article type: Paper
DOI: 10.1039/C7TC03977H
Citation: J. Mater. Chem. C, 2017, Advance Article
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    Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides

    R. Al Rahal Al Orabi, B. Boucher, B. Fontaine, P. Gall, C. Candolfi, B. Lenoir, P. Gougeon, J. Halet and R. Gautier, J. Mater. Chem. C, 2017, Advance Article , DOI: 10.1039/C7TC03977H

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