Electronic and Transport Properties of Sn-Doped Sb₂Te₃: A Hybrid Functional Study

The electronic and transport properties of Sn-doped Sb₂Te₃ have been investigated by using the Heyd–Scuseria–Ernzerhof hybrid functional with spin orbit coupling. Results show that Sn preferentially substitute Sb to induce the p-type characteristics in Sb₂Te₃. Detailed thermodynamic examinations have been conducted to elaborate the favorability for Sn to act as a shallow acceptor in Sb₂Te₃. Extensive calculations of transport properties reveal that Sn doping gives rise to remarkable enhancements in hole mobility, electrical conductivity, Seebeck coefficient and power factor of Sb₂Te₃, thus significantly improving the thermoelectric performance. The present work offers a valuable insight on how Sn doping strongly influences the electronic and transport properties of Sb₂Te₃.