Influence of Phosphorus Doping on TiO2 Polymorphs

초록

The P-doing and/or oxygen vacancy is one of the methods to improve the wavelength and electron-hole recombination in TiO2 lattices. To modify the bandgap of four polymorphs of TiO2 lattice - Rutile, Anatase, Brookite, and TiO2(B), we performed DFT+U calculations on the modified TiO2 polymorphs. To reproduce experimental bandgaps of the polymorphs, we have determined Ueff (U-J) values. Then we studied three cases for modified TiO2 polymorphs: (1) P-doping systems (Psub) by substituting one Ti atom with one P atom, (2) oxygen vacancy system (Ov ) by removing one O atom, and (3) Systems with both modifications (PsubOv).