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Materials design based on first-principles electronic calculations has provena fruitful strategy to identify new thermoelectric materials with a favorablefigure of merit. Recent electronic structure calculations predict that incobalt-based half-Heusler systems a power factor higher than in CoTiSb can beachieved upon p-type doping of CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. Here,using a first-principles approach and semi-classical Boltzmann transporttheory, we investigate the electrical and thermal transport properties of thesematerials. The calculated thermal conductivity at room temperature of all thesystems is lower than that of CoTiSb, with CoMoIn and CoWIn having an almost3-fold lower thermal conductivity than CoTiSb. We also provide conservativeestimates of the figure of merit for these systems which all turn out to behigher than in CoTiSb and to have a maximum value for CoWIn.

Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics