Selective co-doping improves the thermoelectric performance of SnTe: An outcome of electronic structure engineering

Thermoelectric materials which exhibit high performance throughout a range of temperature is required for successful scavenging of waste heat to generate electricity. Herein, we tailor the electronic structure of SnTe by co-doping Zn with three elements namely Ag , Ca and Mg . We observe that the dopants play complementary roles and improve the thermoelectric performance throughout the studied temperature range. Zn introduces resonance level and causes hyper-convergence to increase the Seebeck at low temperatures while M (M = Ag , Ca , Mg ) enlarges the band gap preventing bipolar transport and also helps in the band convergence improving the performance at higher temperatures. The enhanced thermoelectric properties predicted by theoretical calculations is supported by experimental results. For the same concentration of doping, AgZn co-doped SnTe exhibits higher performance compared to the other two with an impressive ZT of ~1.54 at 840 K and average ZT of ~0.97 between 500 K and 840 K. • Electronic structure engineering by co-doping Zn and Ag/Ca/Mg. • Synergistic effect of resonance level and hyperconvergence. • Record high average ZT of ~0.97 between 500 and 840 K in Ag-Zn co-doped SnTe. • A high power factor of ~41.7 μW cm −1 K −2 at 840 K in Ag-Zn co-doped SnTe.