TiO2 thin films with rutile phase prepared by DC magnetron co-sputtering at room temperature: Effect of Cu incorporation

Abstract The thin films for pure TiO 2 and that incorporated with Cu ion were deposited by DC magnetron co-sputtering with Ar gas. The crystal texture, surface morphology, energy gap and optical properties of the prepared films have been investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectrometer (XPS), UV–vis spectrophotometer, and Raman spectroscopy. The results show that as-deposited TiO 2 film mainly possesses anatase structure at room temperature with pure Ar gas, but the introduction of Cu can alter the phase structure of crystallite TiO 2 . XRD patterns and Raman spectra indicate that the Cu incorporation with high concentration ( A Cu / A Ti  +  A Cu  ≈ 20%) favors the formation of rutile phase. Moreover, the Cu incorporation into TiO 2 lattice induces band gap narrowing. Band structures and density of states have been analyzed based on density functional theory (DFT) and periodic models in order to investigate the influence of the Cu incorporation on the electronic structure of TiO 2 . Both experimental data and electronic structure calculations evidence the fact that the change in film structure from the anatase to the rutile phase can be ascribed to the possible incorporation of Cu 1+ in the sites previously occupied by Ti 4+ , and the presence of Cu results in important effect on the electronic states, which is mainly related to the 3d Cu orbitals in the gap and in the vicinity of the valence band edges for TiO 2 .