A Comparative Study of DFT and Experimental Investigations for Exploring the Effect of Ti Doping on the Electronic, Structural, and Optical Properties of Cu2O

The current study presents the influence of Ti doping on the electronic, structural, and optical properties of Cu2O. The investigation employs a comparative approach, integrating theoretical calculations using density functional theory and experimental outcomes. Density of states spectra depicted the maximum contribution of Cu-d and O-p in the valence band, whereas Ti-d states filled the conduction band. Structural changes induced by Ti doping, including variations in peak intensity, crystallite size, and defects were examined in detail by X-ray diffraction analysis. The field emission scanning electron microscopy described grain morphology significantly changing upon Ti doping. Optical properties were scrutinized to determine variations in optical parameters. For both un-doped and Ti-doped Cu2O, the experimentally measured band gap was found to be decreased, ranging from 2.05 eV to 1.69 eV. The comparative studies enable a valuable understanding of the effectiveness of Ti doping in modifying the properties of Cu2O.