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First-principles study of S doping at the rutile TiO2 (110) surface
Long, Run; English, Niall J.; Dai, Ying
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. Science Foundation Ireland Irish Research Council for Science, Engineering and Technology Other funder Irish Centre for High End Computing National Basic Research Program of China (Grant No. 2007CB613302) National Natural Science Foundation of China (NSFC) (Grant No. 10774091) Natural Science Foundation of Shandong Province (Grant No. Y2007A18) The Specialized Research Fund for the Doctoral Program of Higher Education, State Education Ministry of China (20060422023)
Keyword(s): Rutile TiO2 (110) surface; S doping; Electronic structure; Rutile; Titanium dioxide; Doped semiconductors; Density functionals
Publication Date:
Type: Journal article
Peer-Reviewed: Unknown
Language(s): English
Institution: University College Dublin
Publisher(s): ACS Publications
File Format(s): other; application/pdf
First Indexed: 2012-08-25 05:18:55 Last Updated: 2018-10-11 15:30:56