Effect of potassium doping on electronic structure and thermoelectric properties of topological crystalline insulator

Abstract

Topological crystalline insulator (TCI), Pb0.6Sn0.4Te, exhibits metallic surface states protected by crystal mirror symmetry with negligibly small band gap. Enhancement of its thermoelectric performances needs tuning of its electronic structure particularly through engineering of its band gap. While physical perturbations tune the electronic structure of TCI by breaking of the crystal mirror symmetry, chemical means such as doping have been more attractive recently as they result in better thermoelectric performance in TCIs. Here, we demonstrate that K doping in TCI, Pb0.6Sn0.4Te, breaks the crystal mirror symmetry locally and widens electronic band gap, which is confirmed by direct electronic absorption spectroscopy and electronic structure calculations. K doping in Pb0.6Sn0.4Te increases p-type carrier concentration and suppresses the bipolar conduction via widening a band gap, which collectively boosts the thermoelectric figure of merit (ZT) to 1 at 708 K.