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

Singh, Ram Sevak; Gautam, Anurag; Rai, Varun

doi:10.30492/ijcce.2022.548905.5185

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

Document Type : Research Article

Authors

¹ Department of Physics, OP Jindal University, Raigarh, Chhattisgarh-496109, INDIA

² Department of Chemistry, Geethanjali College of Engineering and Technology, Cheeryal, Hyderabad, Telangana-501301, INDIA

³ Department of Chemistry, 3 Science Drive 3, National University of Singapore, 117543, SINGAPORE

10.30492/ijcce.2022.548905.5185

Abstract

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 TiO₂for applications in photocatalytic water-splitting technology in low-cost and eco-friendly hydrogen production and solar cell technology to support future energy demand.

Keywords