Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

The electronic structure and optical spectra of anatase titanium dioxide is computed by combining state-of-the-art density functional theory (DFT) and many-body perturbation theory (MBPT). Excitonic optical spectra is computed by solving Bethe-SalpeterEquation (BSE). From the solution of BSE and also from the analysis of charge distribution the photo-generated excitons in anatase is shown to be strongly bound and localized. Such typical behavior of intrinsic excitons in bulk anatase makes it a material which shows superior performance in photo catalysis, photovoltaics, optoelectronics and in nonlinear optical regime.