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Title:First-Principles Study of S Doping at the Rutile TiO_2 (110) Surface
Authors:R. Long, N.J. English and Y. Dai, 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 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 rationalize recent experimental studies.
ICHEC Project:Computational Modelling of Materials for Artificial Photosynthesis
Publication:The Journal of Physical Chemistry C, 113, pp. 17464–17470
URL: http://doi.org/10.1021/jp904775g
Status: Published

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