Ab initio design of new cobalt-based half-Heusler materials for thermoelectric applications

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Mohd Zeeshan - , Indian Institute of Technology Roorkee (Autor:in)
  • Harish K. Singh - , Technische Universität Darmstadt (Autor:in)
  • Jeroen Van Den Brink - , Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden (Autor:in)
  • Hem C. Kandpal - , Indian Institute of Technology Roorkee, Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden (Autor:in)

Abstract

In search of new prospects for thermoelectric materials, using ab initio calculations and semiclassical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count cobalt-based half-Heusler alloys with prime focus on CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. The effect of doping on transport properties has been studied under the rigid band approximation. The maximum power factor, S2σ, for all systems is obtained on hole doping and is comparable to the existing thermoelectric material CoTiSb. The stability of all the systems is verified by phonon calculations. Based on our calculations, we suggest that CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn could be potential candidates for higherature thermoelectric materials.

Details

OriginalspracheEnglisch
Aufsatznummer075407
FachzeitschriftPhysical review materials
Jahrgang1
Ausgabenummer7
PublikationsstatusVeröffentlicht - 12 Dez. 2017
Peer-Review-StatusJa
Extern publiziertJa