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 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.