Theoretical and experimental study on the electronic structure and optical absorption properties of P-doped TiO2

P-Doped Titania Xerogels as Efficient UV-Visible Photocatalysts

“…Those results are in agreement with literature that places the optimal P value between 0.05 and 0.1 [29] [31]. So Equation (6) and Equation (7) describe d a and S BET as a function of P only, according to a second degree relation. Furthermore, Model 3 is linear with P, d a and S BET , meaning that Model 3 can be assimilated to a second degree equation as a function of P. This explains why Models 1 and 3 are not statistically discriminatory and proves that phosphor intrinsically influences the photocatalytic activity.…”

Preparation of Ag‐Modified (B,P)‐Codoped TiO2 Hollow Spheres with Enhanced Photocatalytic Activity

“…The valence band (VB) of P‐doped TiO 2 is spanned by the O 2p orbitals and the P 3p orbitals, which causes the band gap of P‐doped TiO 2 to decrease. Xu and co‐workers proved by theoretical and experimental methods that P doping can reduce the energy gap by mixing the P 3p states with O 2p states 41. The spectral redshift of B‐doped samples has also been reported by other authors 42,43.…”

“…Owing to the lower electronegativity of B compared to that of the neighboring O atoms, there is appreciable electron transfer from B to O and from Ti to B; therefore, the impurities would affect the charge density of the nearest and second‐nearest neighbors or even beyond 46,47. The valence band (VB) of P‐doped TiO 2 is spanned by the O 2p orbitals and the P 3p orbitals, which causes the band‐gap narrowing of P‐doped TiO 2 41. Theoretical calculations41 predicted that visible‐light absorption of P‐TiO 2 required the replacement of O atoms by P atoms with negative charges in the TiO 2 anatase matrix.…”

Microwave-assisted hydrothermal synthesis of Nd, N, and P tri-doped TiO2 from TiCl4 hydrolysis and synergetic mechanism for enhanced photoactivity under simulated sunlight irradiation

“…Clearly, PTO possesses a much higher band gap energy (3.05 eV) than TO, but also lower than that of pure anatase TiO 2 (3.2 eV), implying that P-doping reduces the band gap energy of TiO 2 . Xu et al [36] confirmed by ab initio calculation that P-doping can reduce the energy gap by mixing the P 3p states with the O 2p states.…”