Self energy and excitonic effect in (un)doped TiO$_2$ anatase : A comparative study of hybrid DFT, GW and BSE to explore optical properties (1905.10569v2)

Abstract: TiO$_2$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV. Several non-metals have been doped experimentally for extending the TiO$_2$ photo-absorption to the visible region. Providing in-depth theoretical guidance to the experimentalists to understand the optical properties of the doped system is therefore extremely important. We report here using state-of-the-art hybrid density functional approach and many body perturbation theory (within the frame work of GW and BSE) the optical properties of p-type (S and Se doped) and n-type (N and C doped) TiO$_2$ anatase. The anisotropy present in non-metal doped TiO$_2$ plays a significant role in the optical spectra. The p-type dopants are optically active only for light polarized along xy direction, whereas the n-type dopants are optically active when light is polarized along xy and z direction in low energy region. We have found that, in all the doped systems optically allowed transitions are introduced well below 3 eV (i.e. visible spectra region). This helps to improve its opto-electronic and solar absorption properties. All the calculations are well validated with respect to the available experimental observation on pristine TiO$_2$ anatase.