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.

References in corpus (4)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Calculated thermoelectric properties of La-filled skutterudites
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Thermoelectric properties of AgGaTe${}_2$ and related chalcopyrite structure materials

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• Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones
• Ultralow Thermal Conductivity and Large Figure of Merit in Low-Cost and Nontoxic Core-Shell Cu@Cu2O Nanocomposites