Abstract
Effects of boron doped in TiO2 at (a) interstitial site (Bint), (b) substitutional site (Bsub), and (c) combination of both the sites (Bint+sub) have been investigated experimentally and theoretically to understand the origin of enhanced photocatalytic activity and stability. B-doped TiO2 powders were synthesized by sol–gel method with different concentrations of boron. XPS results indicate that boron first prefers Bint site when doped with low concentration (up to 1 at. % B), but as the concentration increases (2 at. % and above) B also occupies substitutional O position in addition to Bint to form TiO2 containing Bint+sub (TiO2–Bint+sub). Higher absorption of visible light is achieved for TiO2–Bint+sub due to the presence of two absorption edges (2.4 and 2.2 eV) as observed in the absorption spectra, while insignificant narrowing of band gap is observed for TiO2–Bint. Electronic structure calculated by DFT for TiO2 with Bint, Bsub, and Bint+sub revealed that the two localized deep levels are formed in t...
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