Abstract :
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.
