Zn: a versatile resonant dopant for SnTe thermoelectrics

SnTe-based materials have been receiving increasing heed in the field of thermoelectrics (TEs) because of their tunable electronic structure. Until now, only In and Bi are reported to introduce resonance level in SnTe. In this work, for the very first time, we report Zn as a resonant dopant in SnTe using first-principles density functional theory calculations. We show that the resonant states introduced by Zn raises the heavy hole valence sub-band above light hole valence sub-band leading to both record high room temperature Seebeck coefficient (-127 mu VK-1 at 300 K) and figure of merit, ZT (similar to 0.28 at 300 K) for SnTe-based materials. The transport properties calculated using Boltzmann transport equations predicts Zn-doped SnTe to be a promising TE material, further confirmed by experimental ZT(maximum), of similar to 1.49 at 840 K and ZT(average) of similar to 0.78 with 300 K and 840 K as cold and hot ends, respectively. (C) 2019 Elsevier Ltd. All rights reserved.