Structural, optical and electronic properties of copper doped TiO2: Combined experimental and DFT study

Abstract

• Electronic properties of TiO 2 with the low doping concentration of Cu has been calculated. • The microstructures of the Cu-TiO 2 nanoparticles deposited on film. In this paper, we demonstrate that the low Cu doping concentration modifies electronic properties of TiO 2 through experimental and computational studies (Density Functional theory-DFT). Cu-to-TiO 2 thin films with different Cu wt% were prepared by electrostatic spray pyrolysis method. The effect of Cu doping on TiO 2 were analyzed using various characterizations such as X-ray diffraction (XRD), ultraviolet-visible (UV-Vis) spectroscopy, Raman spectroscopy, and scanning electron microscopy. The XRD reveals that the Cu-doped TiO 2 crystallizes in a tetragonal structure with an anatase phase. Raman spectroscopy confirmed the presence of strong chemical bonds and functional groups at the TiO 2 interface. UV-Vis spectroscopy was used to record the optical characteristics of doped and undoped samples. Uv-Vis spectroscopy revealed a reduction in band gap after doping. Surface morphology of the Cu-doped TiO 2 thin films were analysis using SEM. SEM images revealed no significant changes in particle size or microstructures of the synthesized materials. Additionally, DFT modelling was carried out to confirm the effects of dopants on electronic properties of the thin film. The results were analyzed, and the experimental results were corroborated, by the analysis.