A Density Functional Theory-Based Study of Electronic and Optical Properties of Anatase Titanium Dioxide

This paper presents an analysis of structural, electronic, and optical properties of pristine anatase titanium dioxide (TiO2) using orthogonalized linear combinations of atomic orbitals (OLCAO) basis set under the framework of density functional theory (DFT). The lattice constants such as a and c, band diagram, density of states (DOS) have also been studied. The band gap shows indirect nature around the fermi level in anatase TiO2. Density of states shows a contribution of Ti-3d and O-2p orbitals in conduction and valence band regions. From the analysis of optical properties, it is seen that the anatase TiO2 supports the interband indirect transition from O-2p in valence region to Ti-3d in the conduction region. All the optical properties are discussed in detail under the energy range of 0-16 eV. Further, we have compared the results with previous works as well as with the experimental results. We found that DFT-based simulation results are approximation to the experimental results.