First-principles study of S doping at the rutile TiO2 (110) surface
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|Title:||First-principles study of S doping at the rutile TiO2 (110) surface||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2723||Date:||15-Sep-2009||Abstract:||The structural, energetic and electronic properties of various S doping configurations by substitution and adsorption at the rutile TiO2 (110) surface have been investigated by first-principles density functional theory (DFT) calculations. The stability of these configurations has been compared on the basis of the calculated formation and adsorption energies. Our results indicate that S dopants replace surface O atoms or bind to Ti atoms preferentially. Moreover, implantation of S dopants into the rutile lattice favored the formation of oxygen vacancies, which promotes further S incorporation. Doping of single S atoms into Ti sites (S-cation doping) led to relatively small reductions of the photon transition energy, while S-substitution of O atoms (S-anion doping) and adsorption on the surface (S-cation/anion doping) resulted in significant red-shifts of the optical absorption edge. Our results suggest that the interplay between S impurities and oxygen vacancies does not enhance visible light absorption in an obvious way, and helps to rationalise recent experimental studies.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||ACS Publications||Copyright (published version):||2009 American Chemical Society||Keywords:||Rutile TiO2 (110) surface;S doping;Electronic structure||Subject LCSH:||Rutile
|DOI:||10.1021/jp904775g||Language:||en||Status of Item:||Peer reviewed|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
Chemical and Bioprocess Engineering Research Collection
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