Dai, Ying

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Dai, Ying
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Dai, Ying

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  • Publication
    First-principles study of S doping at the rutile TiO2 (110) surface
    (ACS Publications, 2009-09-15)
    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.
      1077Scopus© Citations 22