Ab-initio design of new Heusler materials for thermoelectric applications

TL;DR

This study uses ab-initio calculations to identify new cobalt-based half-Heusler alloys with promising thermoelectric properties, highlighting potential high-temperature applications.

Contribution

The paper systematically investigates electronic and transport properties of specific Co-based half-Heusler alloys, proposing new candidates for thermoelectric materials based on computational analysis.

Findings

Maximum power factor comparable to CoTiSb.

All systems are thermodynamically stable verified by phonon calculations.

Potential high-temperature thermoelectric candidates identified.

Abstract

In search of new prospects for thermoelectric materials, using ab-initio calculations and semi-classical 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, S$^2\sigma$, 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 high temperature thermoelectric materials.