Electronic, Mechanical, and thermoelectric properties of Ge/Zn co-doped SnSe: first-principles calculations

Abstract Materials based on tin selenide have attracted significant attention due to their unique properties, particularly their high ZT value. This study investigates the impact of co-doping Germanium and Zinc on the electronic, mechanical, and thermoelectric properties of SnSe crystal using first-principles calculations. The doped structure demonstrated a p-type semiconducting behavior with a triclinic stable structure, which was predicted by the calculated elastic constants. Thermoelectric properties were studied for both doped and undoped systems across a wide range of carrier concentrations and temperatures. Results showed that co-doping SnSe with Ge/Zn reduced electronic thermal conductivity at room temperature while simultaneously doubling the Seebeck coefficient. This promising combination of features suggests high thermoelectric performance for the material.