Structural and electrical properties of TiO2 monolayers using first-principle calculations

Abstract

The structural and electronic properties of H-phase TiO2 monolayers have been investigated by using density functional theory (DFT). The electronic bandgap of H-phase TiO2 monolayers is 3.48 eV, for our system. We have tuned the bandgap by applying mechanical strain up to 10% on the H-phase TiO2 monolayer. Initially, with increasing strain, the bandgap value is decreasing. Our results show that the optical activity lies in the visible region to the ultraviolet region of the spectrum. Hence, our calculations show that the surface of the H-phase TiO2 monolayer possesses photocatalytic activity.