Abstract
Thermoelectric (TE) materials and topological insulators (TIs) were recently known to exhibit close connection, which offers new prospects in improving the TE performance. However, currently known TE materials from TIs mostly belong to the early Bi2Te3 family. In order to extend TE materials to other classes of TIs, we use the first-principles combined with Boltzmann transport theory to study the electronic and TE properties of experimental half-Heusler compounds MPtBi (M = Sc, Y, La). We find that all MPtBi are topological semimetals at equilibrium lattices while TIs under a stretched uniaxial strain, which is in agreement with previous works. We further predict that comparable TE performance with Bi2Te3 can be realized in half-Heusler TI LaPtBi by an 8% stretched uniaxial strain. We also reveal that the lattice thermal conductivity of LaPtBi is unprecedented low compared with those of traditional half-Heusler compounds (not TIs). These findings indicate the potential of half-Heusler TIs as TE materials.
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