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 :
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 : vendredi 16 novembre 2018 - 01:36:15

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ISCR | ISCR-CTI | UR1-UFR-SPM | ISCR-CSM | UNIV-LORRAINE | INC-CNRS | IJL-UL | UNIV-RENNES | SCR-MI-INSA

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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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