Influence of negative pressure on thermoelectric properties of Sb2Te3

We investigated the influence of negative pressure on the electrical conductivity, the Seebeck coefficient, and the power factor of Sb2Te3. We performed first-principles calculations with the linearized-augmented plane-wave method considering negative hydrostatic pressure in the range from zero to −2 GPa and doping for electrons and holes up to 1020 cm−3. Our results predict a significant increase of the Seebeck coefficient and the power factor under negative pressure for certain doping concentrations.