A combined experimental and theoretical analysis of Fe-implanted TiO2 modified by metal plasma ion implantation

Abstract Photocatalyst titanium dioxide (TiO 2 ) thin films were prepared using sol–gel process. To improve the photosensitivity of TiO 2 at visible light, transition metal of Fe was implanted into TiO 2 matrix at 20 keV using the metal plasma ion implantation process. The primary phase of the Fe-implanted TiO 2 films is anatase, but X-ray diffraction revealed a slight shift of diffraction peaks toward higher angles due to the substitutional doping of iron. The additional band gap energy levels were created due to the formation of the impurity levels (Fe–O) verified by X-ray photoelectron spectroscopy, which resulted in a shift of the absorption edge toward a longer wavelength in the absorption spectra. The optical band gap energy of TiO 2 films was reduced from 3.22 to 2.87 eV with an increase of Fe ion dosages from 0 to 1 × 10 16 ions/cm 2 . The band gap was determined by the Tauc plots. The photocatalysis efficiency of Fe-implanted TiO 2 was assessed using the degradation of methylene blue under ultraviolet and visible light irradiation. The calculated density of states for substitutional Fe-implanted TiO 2 was investigated using the first-principle calculations based on the density functional theory. A combined experimental and theoretical Fe-implanted TiO 2 film was formed, consistent with the experimentally observed photocatalysis efficiency of Fe-implanted TiO 2 in the visible region.