First-Principles Study of Nonmetal-Doped Titanium Oxides
2007 ◽
Vol 336-338
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pp. 2507-2509
Keyword(s):
Band Gap
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The electronic structures of anatase titanium oxides (TiO2) substitutional doping with N, F, C, P and S for O have been studied by first-principles method based on the density functional theory. The lattice distortion and densities of states of nonmetal-doped anatase TiO2 as well as photocatalytic activity were discussed. Comparing the effects of these five nonmetal ions (N, F, C, P and S) in the anatase TiO2, the substitutional doping of N is the most effective to get better visible-light activity because of its least lattice distortion and a large band-gap narrowing effect and the suitable relative position of the impurity states in band gap.
2010 ◽
Vol 156-157
◽
pp. 1385-1388
2013 ◽
Vol 562-565
◽
pp. 1166-1170
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2016 ◽
Vol 4
(29)
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pp. 11498-11506
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1992 ◽
Vol 45
(23)
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pp. 13741-13744
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