Evaluating the Effect of Metal, Nonmetal, and Co-Doping on Brookite TiO₂

The study utilizes the OLCAO-LBFGS-GGA-PBESol method to investigate the structural properties of both doped and undoped brookite TiO 2 . Electronic characteristics are explored employing the OLCAO-LBFGS-MGGA-TB09+c approach. Detailed analyses of Density of States (DOS) and Partial Density of States (PDOS) are conducted to understand band structures. Both doped and undoped scenarios exhibit a direct bandgap. Moreover, doping induces a reduction in the bandgap value, enhancing its potential for photovoltaic and photocatalytic applications. The study also establishes a strong agreement between the derived lattice parameters and bandgap for pure brookite TiO 2 and experimental lattice parameters and bandgap value.