Engineering the Electronic Structure in Titanium Dioxide via Scandium Doping Based on the Density Functional Theory Approach for the Photocatalysis and Photovoltaic Applications

Titanium dioxide (TiO2) has received much attention, owing to applications in various areas including photocatalysis and photovoltaics. It is a wide band gap n-type semiconductor.  Production of p-type TiO2 is challenging and interesting research work for its utilization in wider areas of applications. In this study, band structures and corresponding density of states of undoped and scandium (Sc)-doped TiO2 with different concentrations of Sc doping are calculated using Density Functional Theory (DFT). Sc doping in TiO2 converts intrinsically n-type TiO2 into p-type TiO2. An increase in doping concentration generates shallow acceptor levels ranging from 10 meV to 25 meV above the Fermi level. The study has the potential to improve the conductivity of TiO2 via different concentrations of Sc dopants and produce p-type TiO2 for applications in photocatalytic water-splitting technology in low-cost and eco-friendly hydrogen production and solar cell technology to support future energy demand.