Iranian Nanotechnology Society International Journal of Nanoscience and Nanotechnology 1735-7004 19 1 2023 03 01 Structural and Optical Properties Study of Ag and Mg co-Doped TiO2 by Comparison between DFT Calculation with Experimental Results 43 50 702275 10.22034/ijnn.2023.130520.1920 EN Farzad Arjomandi Rad Department of Chemistry, Bonab Branch, Islamic Azad University, 55518/134, Bonab, Iran Jila Talat Mehrabad Department of Chemistry, Bonab Branch, Islamic Azad University, 55518/134, Bonab, Iran Journal Article 2020 07 07 <em>   This work aims to study the structure and optical properties of TiO<sub>2</sub> 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 TiO<sub>2</sub>. The calculated band gap of TiO<sub>2</sub> 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 TiO<sub>2</sub>-based photocatalysts and analyze microscopic information about the electronic structure of activated TiO<sub>2</sub> nanoparticles.</em> TiO2 Band structure UV absorption photocatalyst https://www.ijnnonline.net/article_702275_5f1719a5fae728760f52eb49f0bec488.pdf