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

Titanium dioxide (TiO۲) 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 TiO۲ 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 TiO۲ with different concentrations of Sc doping are calculated using Density Functional Theory (DFT). Sc doping in TiO۲ converts intrinsically n-type TiO۲ into p-type TiO۲. An increase in doping concentration generates shallow acceptor levels ranging from ۱۰ meV to ۲۵ meV above the Fermi level. The study has the potential to improve the conductivity of TiO۲ via different concentrations of Sc dopants and produce p-type TiO۲ for applications in photocatalytic water-splitting technology in low-cost and eco-friendly hydrogen production and solar cell technology to support future energy demand.

کلیدواژه ها:

density functional theory ، p-type doping ، Electronic properties ، Hydrogen energy ، Fuel cell