This study seeks to evaluate the temperature effects on the electronic properties of thermoelectric materials, using first principles Density Functional Theory (DFT) calculations by incorporating the temperature effects on structural properties of the material. Using the electronic properties attained, the charge carrier scattering relaxation times were determined. The effect of interface between PbTe and SrTe on the charge carrier mobility was studied by finding out the relative alignment of energy bands at the semiconductor heterojunction. The crystal shape of the SrTe precipitates in the PbTe host matrix was evaluated from the interface energies using the Wulffman construction. We also attempted to develop a relation between the interface energies and electronic band alignment for different interface orientations.

In this research, we incorporated the temperature effects on the structural properties of PbTe to get the temperature dependence of electronic properties like energy bandgap and effective masses of charge carriers. We used the values of bandgap and effective masses to determine the charge carrier scattering relaxation time at different temperatures which is used in evaluating the transport properties of thermoelectric materials like the Seebeck coefficient and electrical conductivity.