Abstract
We investigate the density of states and optical properties for Fe, 2B and (Fe, 2B) doped TiO2 with DFT calculations. The calculated results reveal mono-doping introduces midgap states which are half-occupied and easy to become the recombination centers of charge carriers, thus inhibiting the enhancement of photocatalystic activity. The coupling of 2p-3d states in the (Fe, 2B) compensated co-doped TiO2 makes gap states couple with the valence bands edge, thus greatly causing the band gap narrowing and higher visible light absorption. Moreover, the gap states cannot become recombination centers of the photoexcited carriers, thus promoting the separation of electron-hole pairs, prolonging the lifetime of carriers. The analysis of electron density indicates more electrons from Fe transfer to adjacent B, realizing the charge compensation and forming a stronger FeB bond. Therefore, the (Fe, 2B) compensated co-doped TiO2 exhibits the higher visible-light photocatalystic activity than those of pure and solely doped TiO2.
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