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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.

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By optimizing the concentration of the substitutional defect PrMg1, Mg3.2Pr0.02Sb1.5Bi0.5 exhibits a peak zT value of 1.70 at 725 K.

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N-type MgSb-based Zintl compounds are proved to be high-performance thermoelectric materials with multiple degenerate valleys and low lattice thermal conductivity. Here, we investigate the electronic band structure and the thermoelectric properties of n-type MgSb using first-principles density functional theory. A high ZT of 3.1 at 725 K is obtained when the minimum lattice thermal conductivity and the optimal carrier concentration are reached. The calculated thermoelectric performance demonstrates that MgSb possesses an isotropic character in thermoelectric transport. Furthermore, the calculated lattice thermal conductivity κ reveals that the unusually low κ in MgSb predominantly originates from the large Grüneisen parameter γ.