Ab initio study of the electronic, optical, and water-splitting properties of Fe-doped ZnO monolayer

In this paper, we present the electronic, optical, and water-splitting properties of Fe-doped ZnO monolayer by first-principles method. The acquired results demonstrate that Fe doping induces band level decreases gap whereas intrinsic vacancies also induce levels enrich optoelectronic properties. formation energy validate in ZnO. We observed zinc vacancy can be created easily an oxygen-rich condition, oxygen is easy to when poor. optical were calculated change versus incident photons presented. relation between obtained density states (DOS) DOS are discussed detail. found induced from enhance under visible near-ultraviolet region. Zn15FeO16 Zn14Fe2O16 taken as example a property monolayer. This work demonstrates corresponding improve performance monolayer-based devices photocatalysts. research will advance practical applications into new territory.