Discovery of high performance thermoelectric chalcogenides through first-principles high-throughput screening

Abstract

Searching for thermoelectric materials with high energy conversion efficiency is important to solve the energy and environment issues of our society. In this work, we studied the thermoelectric and related transport properties of 127 cubic chalcogenides using first-principles methods. Specifically, the electrical transport properties were computed based on the generalized Kane band model and perturbation theory under the relaxation time approximation for charge carriers, which is fast and relatively accurate. The dependence of power factor on temperature and carrier concentration was investigated. There are 46 compounds showing that their maximum power factors could be larger than 10 μW cm⁻¹ K⁻² if fully optimized. Furthermore, lattice thermal conductivities were calculated based on a modified Debye–Callaway model and thermoelectric figure of merit ZT was obtained. 19 compounds were found to potentially have ZT greater than 1 for either n-type or p-type transport. Several compounds with excellent performance are recommended as potentially good thermoelectric materials based on our calculations.