Structural and Optical Properties Study of Ag and Mg co-Doped TiO2 by Comparison between DFT Calculation with Experimental Results

This work aims to study the structure and optical properties of TiO2 nanoparticles co-doped with Ag and Mg. Density functional theory (DFT) calculations are performed to study the influence of Ag and Mg doping on the geometry, electronic structure, and photophysical properties of TiO2. The calculated band gap of TiO2 doped with AgMg is 2.955 eV, which is in good agreement with the experiment. In addition, an almost good correlation was found between the calculated optical properties (such as the band structure) and the experimental UV absorption. The results of this comparative study can be used to develop TiO2-based photocatalysts and analyze microscopic information about the electronic structure of activated TiO2 nanoparticles.