Influence of stress on the power factor of antimony telluride

T. Thonhauser, G.D. Mahan

Department of Physics, Pennsylvania State University, University Park, PA 16802-6300, USA

We present first-principles transport calculations for Sb2Te3 under different kinds of stress up to 4 GPa. Thereby we used the linearized-augmented plane-wave method and the relaxation time approximation. Doping was included for electrons and holes at levels up to 1021/cm3. The electrical conductivity, the Seebeck coefficient, and the power factor are derived from the calculated transport distribution. Our results for the electronic structure and the transport properties are in qualitative agreement with experiment. Furthermore, we predict a large increase in the power factor under applied uniaxial stress.