Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides,Journal of Materials Chemistry C

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Towards the prediction of the transport properties of cluster-based molybdenum chalcogenides
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-11-02 00:00:00 , DOI: 10.1039/c7tc03977h
Rabih Al Rahal Al Orabi _{1,

2,

3,

4} , Benoît Boucher _{1,

2,

3,

4} , Bruno Fontaine _{1,

2,

3,

4} , Philippe Gall _{1,

2,

3,

4} , Christophe Candolfi _{4,

5,

6,

7} , Bertrand Lenoir _{4,

5,

6,

7} , Patrick Gougeon _{1,

2,

3,

4} , Jean-François Halet _{1,

2,

3,

4} , Régis Gautier _{1,

2,

3,

4}

Affiliation

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.

中文翻译：

预测簇状硫属钼化物的输运性质

钼团簇化学是最丰富的团簇基材料之一，具有高达40的核数。其中，硫族钼化物因其固有的极低热导率而成为有希望用于高温热电应用的材料。在本文中，我们研究了基于八面体Mo ₆和生物体面Mo ₉的三种硒化物的电子输运性质。使用带结构计算和半经典方法的图案。这些材料的电子结构由群集单元控制。与电子传导率不同，计算出的热功率几乎不依赖于结构细节，这表明这种计算方法对于在基于簇的材料中识别热电应用的新的有趣候选者可能是有用的。

更新日期：2017-11-16

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