Electronic structure of ZnO:GaN compounds: Asymmetric bandgap engineering

Abstract

ZnO and GaN have a type-II band offset. The incorporation of one compound into the other would lead to a reduced bandgap as compared to that of either ZnO or GaN. Our density-functional theory calculation reveals an asymmetric bandgap reduction in this nonisovalent system; i.e., incorporating GaN in a ZnO host results in a much more effective bandgap reduction than incorporating ZnO in a GaN host. We further find that the random-alloy system is more favorable than the superlattice system in terms of light absorption in the longer-wavelength regions. Our results suggest that the wave-function localization at the band edges plays an important role in how to choose the host material and dopant for effective bandgap engineering through semiconductor compound alloying.