Potential thermoelectric performance of hole-doped Cu2O

TL;DR

This study uses first-principles calculations to suggest that hole-doped Cu2O could be a promising thermoelectric material due to its high thermopower at elevated doping levels.

Contribution

It demonstrates, through computational analysis, that hole-doped Cu2O exhibits high thermopower, indicating potential as a stable and efficient thermoelectric oxide material.

Findings

High thermopower (>200 μV/K) at 500 K with significant doping levels.

Heavy valence bands contribute to thermoelectric properties.

Potential of Cu2O as a thermoelectric material if properly doped.

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.