First-principles prediction of high-performance thermoelectric nitrides

• We developed a streamlined and effective workflow for screening thermoelectric nitride materials. • Comprehensive transport properties were investigated for Ca 3 BiN, Sr 3 BiN, Sr 3 SbN, and LiZnN. • A family of nitride materials, denoted as A 3 BN (A = Mg, Ca, Sr; B = P, As, Sb, Bi), was identified, all demonstrating excellent thermoelectric performance. • We proposed a model linking bond strength to band gap, providing insights into the thermoelectric properties of A 3 BN compounds. 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 Ca 3 BiN, Sr 3 BiN, Sr 3 SbN, 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 Ca 3 BiN, Sr 3 BiN, and Sr 3 SbN 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 A 3 BN (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.