Layered Tin Chalcogenides SnS and SnSe: Lattice Thermal Conductivity Benchmarks and Thermoelectric Figure of Merit

Abstract

phase. The latter nonetheless intrinsically constraints phonon group velocity modules, preventing SnS to overtake SnSe. Our analysis provides important insights and computational benchmarks for optimization of thermoelectric materials via a more efficient computational strategy compared to previous ab initio attempts, one that can be easily transferred to larger systems for further thermoelectric materials nanoengineering. The good description of anharmonicity at higher temperatures inherent to the tight-binding potential yields calculated lattice conductivity values that are in very good agreement with experiments.

Topics & Concepts