Thermoelectric properties of Sb2Te3 under pressure and uniaxial stress -: art. no. 085201

We present first-principles transport calculations for Sb2Te3 using the linearized-augmented plane-wave method and the relaxation time approximation. We considered the effects of hydrostatic pressure and uniaxial stress up to 4 GPa. Doping was included for electrons and holes at levels up to 10(21)/cm(3). 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.