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Publication

Title:First-principles calculation of synergistic (N, P) codoping effects on the visible-light photocatalytic activity of anatase TiO2
Authors:R. Long and N.J. English, 2010
Abstract: The energetic and electronic properties of N- and/or P-doped bulk and anatase TiO2 (101) surfaces have been calculated based on first-principles density functional theory. For the bulk system, (N, P)-codoping of anatase TiO2 does not narrow the band gap much more than that of single N-doped anatase TiO2 at low concentration. An increasing P/N concentration ratio leads to more significant band-gap narrowing. For (N, P)-codoped surface systems, the band gap is narrowed slightly when both N and P act as substitutional dopants. However, upon N and P adsorption on the surface, the band gap narrows significantly even at low dopant concentrations. The calculated energy results support the viewpoint that incorporation of P into N-doped bulk TiO2 cannot promote further N introduction, whereas N and P can be doped on the pristine anatase (101) surface more easily vis--vis single N- or P-monodoping. These results provide a reasonable explanation for recent experimental observations of different photocatalytic efficiencies in (N, P)-codoped and N- or P-monodoped anatase TiO2.
ICHEC Project:Simulation of photo-electronic excitation in titania nanofilms
Publication:The Journal of Physical Chemistry 114(27), 11984-11990
URL: http://pubs.acs.org/doi/abs/10.1021/jp100802r
Status: Published

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