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The band alignment in ZnO/GaN and related heterostructures are crucial forthe uses in solar harvesting technology. Here, we report our density functionalcalculations of the band alignment and optical properties of ZnO/GaN andZnO/(Ga1-xZnx)(N1-xOx)/GaN heterostructures using a Heyd-Scuseria-Ernzerhof(HSE) hybrid functional. We found that the conventional GGA functionalsunderestimate not only the band gap but also the band offset of theseheterostructures. Using the hybrid functional calculations, we show that the(Ga1-xZnx)(N1-xOx) solid solution has a direct band gap of about 2.608 eV, ingood agreement with the experimental data. More importantly, this solidsolution forms type-II band alignment with the host materials. AGaN/(Ga1-xZnx)(N1-xOx)/ZnO core-shell solar cell model is presented to improvethe visible light adsorption ability and carrier collection efficiency.

Hybrid density functional study of band alignment in ZnO/GaN and ZnO/(Ga1-xZnx)(N1-xOx)/GaN heterostructures