Hybrid Density Functional Investigation of Cu Doping Impact on the Electronic Structures and Optical Characteristics of TiO(2) for Improved Visible Light Absorption

We report a theoretical investigation of the influence of Cu doping into TiO(2) with various concentrations on crystal structure, stability, electronic structures and optical absorption coefficient using density functional theory via the hybrid formalism based on Heyd Scuseria Ernzerhof. Our findings show that oxygen-rich environments are better for fabricating Cu-doped materials and that the energy of formation for Cu doping at the Ti site is lower than for Cu doping at the O site under these environments. It is found that Cu doping introduces intermediate bands into TiO(2), narrowing the band gap. Optical absorption curves show that the Cu-doped TiO(2) can successfully harvest visible light. The presence of widely intermediate bands above the valence-band edge could explain the increase in the visible light absorption range. However, the intensity of visible light absorption rises with the increase in doping concentration.