| Abstract:Doping titanium dioxide is an important means of obtaining high-value titanium dioxide products. This article is based on first-principles calculation to study the intrinsic mechanism of performance drift of titanium dioxide crystals caused by doping, which has important theoretical value. This article uses density functional theory and the CASTEP program in Material Studio (MS) at the atomic scale to calculate the electronic and optical properties of titanium dioxide systems doped with eight elements, including carbon, nitrogen, iron, nickel, copper, silver, lanthanum, and cerium. Theoretical data on the energy bands, density of states, dielectric functions, and optical properties of the systems were obtained for different crystal forms. The experimental results showed that all doped systems exhibited a decrease in bandgap width compared to undoped systems, manifested as an increase in absorption intensity in the near ultraviolet and even natural light regions of the absorption spectrum. Different elements and doping ratios will have varying degrees of influence. By comparing the different calculation views and data of undoped and doped systems, the author focused on theoretical analysis and explanation from the perspective of peripheral electronic orbital structure, revealing some doping rules and providing new ideas for the diversification and high-value utilization of titanium dioxide. |