Electronic structure of (ZnO)1−x (InN) x alloys calculated by interacting quasi-band theory

We calculated the electronic structure of (ZnO)1−x (InN) x , (=ZION), which belongs to a novel category of hybrid (II–VI)1−x (III–V) x alloys, by the interacting quasi-band theory aided by the sp3 tight-binding model of the wurzite structure. The tight-binding parameters of the irregular bonds (Zn–N and In–O) were estimated by iterating the relevant normal bonds and the absolute atomic levels were corrected by the electron affinities of ZnO and InN. We thus obtained the quasi-band structure of ZION at various concentrations. Across the entire range of concentrations, ZION exhibited a direct energy gap at Γ, and the band-gap energy continuously changes from 0.7 to 3.3 eV with a large band-gap bowing. A particularly, large shift was observed around x = 0.5. The obtained theoretical results imply that ZION (x = 0.1–0.3) is a suitable material for visible-light devices.