Influence of negative pressure on thermoelectric properties of Sb_2Te_3

摘要

We investigated the influence of negative pressure on the electrical conductivity, the Seebeck coefficient, and the power factor of Sb_2Te_3. 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 10~(20) cm~(-3). Our results predict a significant increase of the Seebeck coefficient and the power factor under negative pressure for certain doping concentrations.