Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles

Abstract: We present a first principles based model of electron-phonon scattering mechanisms and thermoelectric transport at the L and $\Sigma$ valleys in <200b>$p$-type PbTe, accounting for their thermally induced shifts. Our calculated values of all thermoelectric transport parameters at room temperature are in very good agreement with experiments for a wide range of doping concentrations. Scattering due to longitudinal optical phonons is the main scattering mechanism in $p$-type PbTe, while scattering due to transverse optical modes is the weakest. The L valleys contribute most to thermoelectric transport at 300 K due to the sizeable energy difference between the L and $\Sigma$ valleys. We show that both scattering between the L and $\Sigma$ valleys and additional transport channels of the $\Sigma$ valleys are beneficial for the overall thermoelectric performance of $p$-type PbTe at 300 K. Our findings thus support the idea that materials with high valley degeneracy may be good thermoelectrics.