Theoretical investigation on un-doped and doped TiO2 for solar cell application

Enhancing solar cell efficiency is one of the most challenging and demanding topics for PV researchers. An ab initio study is done here on the structure of crystal, formation energies, electronic structure, the density of states, effective mass, and optical properties of pure and S-doped, Fe-doped, and Fe-/S-doped anatase TiO2. Co-doping causes a significant reduction in the bandgap, suppresses the charge carrier's recombination rate, and shifted absorption spectra from UV to the visible region. Hence, co-doped anatase TiO2 with Fe and S is more favorable as a buffer layer of the solar cell compared to S-doped and Fe-doped TiO2. The forecasted values of all quantities will benefit researchers to examine these materials for further photovoltaic applications.