The electronic and optical properties of the Fe,Co,Ni and Cu doped ZnO monolayer photocatalyst

The structural, electronic, and optical properties of optimized Fe, Co, Ni and Cu doped ZnO monolayer in a two-dimensional honeycomb structure are analyzed based on the density functional theory. The stability is testified by analysis of phonon dispersion curves. The variations of electronic and optical properties of Fe, Co, Ni and Cu doped ZnO monolayer under in-plane and out-of-plane strain effect are also investigated. The results show that tunable band structures and optical properties of Fe, Co, Ni and Cu doped ZnO monolayer, such as indirect–direct band gap transition, shrink and enlargement of band gaps can be achieved by applying strain, which indicates a possible new route for tailoring the electronic properties of ultrathin nanofilms through strain engineering. © 2021 Elsevier B.V.