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

Abstract

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.