Computational prediction of high thermoelectric performance in p-type half-Heusler compounds with low band effective mass.

Half-Heusler (HH) compounds are important high temperature thermoelectric (TE) materials and have gained ever-increasing popularity. In recent years, p-type FeNbSb-based heavy-band HH compounds have attracted considerable attention with the record-high zT value of 1.5. Here, we use first-principles based methods to predict a very high zT value of 1.54 at 1200 K in p-type RuTaSb alloys. The high band degeneracy and low band effective mass contribute to a high power factor. Although the electrical thermal conductivity is high due to the high carrier mobility and hence electrical conductivity, the total thermal conductivity is moderate because of the low lattice thermal conductivity. The predicted high zT demonstrates that the p-type RuTaSb HH alloys are promising as TE materials for high temperature power generation.