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Titanium dioxide (TiO2) thin films, doped with chromium (Cr) and codoped with chromium-carbon (Cr, C) andchromium-nitrogen (Cr, N) of various concentrations, were deposited using magnetron sputtering. Postdepositionthermal treatments were carried out at 450 ◦C for 5 h to change the as-deposited amorphous coatings to theircrystalline form. The crystalline phase was found to be dependent on the amount and type of dopant present.Ultraviolet-visible (UV-Vis) absorption data and band gap energies calculated by spectroscopic ellipsometryshowed that, on increasing Cr concentration, a shift of the absorption edge towards visible light and a reductionof the band gap occurred. This was further improved by codoping of Cr with either N or C, with the lattercase exhibiting more photo-activity towards visible light. In addition, hybrid density functional theory (DFT)calculations were performed for Cr-, N-. and C-monodoping, together with Cr-C and Cr-N codoping, in bothrutile and anatase phases of crystalline titania. Using this method, absorption coefficients and band gaps weredetermined to explore photo-activity. Very good, semiquantitative agreement was found between the DFT andexperimental approaches for these quantities, underlining the key role of state-of-the-art quantum calculations ininterpreting and guiding experimental studies of doping in metal oxides

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study