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

AbstractIn 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 heterostructureselectronic and thermoelectric propertiesdensity functional theoryBoltzmann transport equation Disclosure StatementNo potential conflict of interest was reported by the authors.