First-principles prediction of high-performance thermoelectric nitrides

Abstract

Nitride thermoelectric materials have garnered significant research interest due to their abundant availability, low cost, and low toxicity. However, compared to traditional thermoelectric materials, the range of nitride-based options remains limited. In this study, we performed a systematic screening of potential nitride thermoelectric materials using first-principles calculations. The screening identified several promising candidates, including Ca₃BiN, Sr₃BiN, Sr₃SbN, and LiZnN, all of which exhibit low lattice thermal conductivity (below 1 W/mK at 300 K). Subsequent evaluation of their thermoelectric properties revealed that Ca₃BiN, Sr₃BiN, and Sr₃SbN show strong n-type and p-type performance, while LiZnN demonstrates enhanced p-type performance, attributed to its wider band gap, but poor n-type performance. Expanding the scope to A₃BN (A = Mg, Ca, Sr; B = P, As, Sb, Bi) structures, we found that Mg-based compositions exhibited the best thermoelectric properties, following consistent trends across the examined structures. These results provide a theoretical basis for the development of high-performance nitride thermoelectric materials.