A Communal Experimental and DFT Study on Structural and Photocatalytic Properties of Nitrogen-Doped TiO۲

Photocatalytic degradation of organic chemicals such as dyes over semiconductor nanostructures is one of the most effective processes for eliminating them from wastewater. In this study, X-ray diffraction (XRD), scanning electron microscopy (SEM), and photoluminescence were used to examine the physicochemical properties of nitrogen-doped TiO۲(N/TiO۲) photocatalysts. According to the XRD results, the nanoparticles have similar crystal structures as pristine TiO۲. The photocatalytic properties of N/TiO۲ nanocatalysts at various catalyst concentrations were used to investigate the dye Blue ۵'s visible light degradation. DRS results show that the absorption band of the doped photocatalyst is shifted toward the visible region, and its bandgap is smaller than that of undoped TiO۲. According to DFT calculations, N-doping causes TiO۲'s band gap value to decrease because the band gap's center is closer to the valence band. For pure and N/TiO۲ nanostructures, there is a good agreement between DFT and experimental values of the pristine and N-doped TiO۲ band gap.

کلیدواژه ها:

Band gap ، Photocatalysis ، Nanoparticles ، Nitrogen-doped TiO۲ ، X-ray diffraction