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

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Title: Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study
Authors: McDonnell, Kevin
English, Niall J.
Rahman, Mahfujur
et al.
Permanent link: http://hdl.handle.net/10197/4676
Date: Sep-2012
Abstract: 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.
Type of material: Journal Article
Publisher: American Physical Society
Copyright (published version): 2012 American Physical Society
Keywords: Doping;Photoactive properties
DOI: 10.1103/PhysRevB.86.115306
Language: en
Status of Item: Peer reviewed
Appears in Collections:Mechanical & Materials Engineering Research Collection

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