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The energetic and electronic properties of N/C and H co/mono-doped anatase TiO2 (101) surfaces and subsurface (inner layer) have been investigated using spin-polarized density functional theory. For the surface doping system, the band gap of (C, H)@SUR is more accurate. Both of (N, H)@SUR and (C, 2H)@SUR do not emerging isolated impurity states within the band gap, which like the compensated (N, H)- and (C, 2H)-co-doped bulk anatase TiO2 has been reported previously. As compared to the subsurface doping system, surface doping models showed more stable. For the subsurface doping system, the electronic structure showed slightly difference due to the different environment around the dopants. The calculation results indicated that for all the cases, (C, 2H)@SUR may also be a good candidate for visible-light photocatalyst since the band gap narrowing and the elimination of some local states. |
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Keywords:Quantum Chemistry; DFT; codped TiO2; electronic structure |
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