Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

A study of ZnO-based ceramic films prepared by the spray-pyrolysis technique is presented. Pure and Ni-doped thin film samples were deposited as a coating on glass substrate experimentally characterized using scanning electron atomic force microscopies, X-ray diffraction, UV-vis-NIR spectroscopy. The morphologic, crystallographic, optical properties analyzed. Structural electronic compared to predictions obtained from computational calculations based density functional theory plus U approach (DFT+U). All these simulations provided additional data that could be used reference for material modeling better understanding experimental results. It was found spray pyrolysis can produce (~300 nm) with low amounts (<5%) Ni impurities substitutionally located at cationic sites ZnO wurtzite host structure. results this investigation showed an theoretical aided in characterization films, helped outline more robust model samples.