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

Rabih Al Rahal Al Orabi; Benoît Boucher; Bruno Fontaine; Philippe Gall; Christophe Candolfi; Bertrand Lenoir; Patrick Gougeon; Jean-François Halet; Regis Gautier

doi:10.1039/c7tc03977h

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

Rabih Al Rahal Al Orabi ^{1, 2} Benoît Boucher ¹ Bruno Fontaine ¹ Philippe Gall ¹ Christophe Candolfi ³ Bertrand Lenoir ³ Patrick Gougeon ¹ Jean-François Halet ¹ Regis Gautier ¹

1 ISCR - Institut des Sciences Chimiques de Rennes

2 Solvay (France)

3 IJL - Institut Jean Lamour

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.

Type de document :

Article dans une revue

Journal of Materials Chemistry C, Royal Society of Chemistry, 2017, 5 (46), pp.12097-12104. 〈10.1039/c7tc03977h〉

Domaine :

Chimie

Liste complète des métadonnées

https://hal-univ-rennes1.archives-ouvertes.fr/hal-01671263
Contributeur : Laurent Jonchère <>
Soumis le : vendredi 22 décembre 2017 - 10:15:27
Dernière modification le : mercredi 16 mai 2018 - 11:24:04

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

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