Investigating the naturally occurring forms of TiO2 on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study

Abstract

In this paper, a detailed study and analysis on the electronic and optical properties of anatase, rutile and brookite titanium dioxide (TiO2) which are the naturally occurring phases of TiO2 have been carried out. We have obtained these properties using the self-consistent orthogonalized linear combination of atomic orbitals with meta-generalized gradient approximation (MGGA) and Tran and Blaha (TBO9) as exchange–correlation under the framework of density functional theory. Obtained results on band gap value (E g), dielectric constant and refractive index as calculated by considering the optimal value of c (system-dependent parameter) have been analyzed statistically and are found to be much closer to the experimental values and are better than the other approaches published in the literature. It is seen that optical absorption for all the three phases of TiO2 occurs in UV region of EM spectrum. Using statistical analysis in correlation with other effective methods such as mBJ, GGA + U, GGA + Ud + Up, LSD + U, GW and HSE06 functional, it is found that MGGA-TB09 gives a better description of electronic structure and optical properties with less computation time. This work provides good understanding of electronic and optical properties of TiO2, stems a foundation for its possible applications in photo catalytic activities of dye sensitized solar cells.