Thermoelectric performance enhancement of SrTiO3 by Pr doping

Abstract

We investigate Pr doping at the Sr site as a possible route to enhance the thermoelectric behavior of SrTiO₃-based materials, using first principles calculations in full-potential density functional theory. The effects of the Pr dopant on the local electronic structure and resulting transport properties are compared to common Nb doping. We demonstrate a substantial enhancement of the thermoelectric figure of merit and develop an explanation for the positive effects, which opens new ways for materials optimization by substitutional doping at the perovskite B site.