Thermoelectric transport properties in Bi-doped SnTe–SnSe alloys

Numerous endeavors have been made to advance thermoelectric SnTe for potential applications. Effective strategies focus on the manipulation of transport properties, including valence band convergence, resonate state, and defect engineering. It has been demonstrated that alloying trivalent Bi or chalcogenide SnSe alone in SnTe can trigger an inherent enhancement of thermoelectric performance. However, what the critical role in the transport valence band co-doping Bi and Se in SnTe plays is still unclear. Particularly, fully evaluating the effect of band convergence on the carrier concentration-dependent weighted mobility, which dominates the electronic performance, is primary and essential for designing excellent thermoelectric materials. Here, we report that Bi doping in SnTe–SnSe alloys can derive a distinct decrease in the energy offset between the two valence bands, thus improving the density-of-state effective mass by only slightly deteriorating the mobility. The well-established theoretical model reveals that the Bi-doping-induced band convergence and the optimized carrier concentration actually enhance the weighted mobility, contributing to the improvement of electronic performance. Moreover, the Debye–Callaway model demonstrates the origin of the reduced lattice thermal conductivity. The present results confirm the potential of transport engineering in promoting thermoelectric performance.