Electronic and thermoelectric properties of ZnO/Cu₂O heterostructures: First principles calculations

Abstract

In this study, we have performed Density Functional Theory calculations of ZnO, Cu₂O, and ZnO/Cu₂O heterostructures. First, we investigated the structural properties of ZnO and the three polymorphs of Cu₂O named cubic, tetragonal, and hexagonal. To build a supercell of ZnO/Cu₂O, we have justified that the structure of Cu₂O(111) which grows on ZnO is a hexagonal structure. Second, we calculated and analyzed the electronic band structures and the density of states of ZnO, Cu₂O polymorphs, and ZnO/Cu₂O. Finally, to explore the thermoelectric properties of ZnO, Cu₂O polymorphs, and ZnO/Cu₂O, we combine all Density Functional Theory and Boltzmann transport theory.

Keywords:

• ZnO/Cu₂O heterostructures
• electronic and thermoelectric properties
• density functional theory
• Boltzmann transport equation

Disclosure Statement

No potential conflict of interest was reported by the authors.