Potential thermoelectric performance of hole-doped Cu2O

Abstract

High thermoelectric performance in oxides requires stable conductive materials that have suitable band structures. Here we show based on an analysis of the thermopower and related properties using first-principles calculations and Boltzmann transport theory that hole doped Cu2O may be such a material. We find that hole-doped Cu2O has a high thermopower of above 200 microV/K even with doping levels as high as 5.5x10 20 cm-3 at 500 K, mainly attributed to the heavy valence bands of Cu2O. This is reminiscent of the cobaltate family of high performance oxide thermoelectrics and implies that hole-doped Cu2O could be an excellent thermoelectric material if suitably doped.