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In this study, we have performed Density Functional Theory calculations of ZnO, Cu 2 O, and ZnO/Cu 2 O heterostructures. First, we investigated the structural properties of ZnO and the three polymorphs of Cu 2 O named cubic, tetragonal, and hexagonal. To build a supercell of ZnO/Cu 2 O, we have justified that the structure of Cu 2 O(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, Cu 2 O polymorphs, and ZnO/Cu 2 O. Finally, to explore the thermoelectric properties of ZnO, Cu 2 O polymorphs, and ZnO/Cu 2 O, we combine all Density Functional Theory and Boltzmann transport theory.

Electronic and thermoelectric properties of ZnO/Cu 2 O heterostructures: First principles calculations