Innovatively feasible wet incipient method for preparing Cu doped TiO nanocomposite: Electro-optical measurement supported by quantitative quantum and classical calculations.

The Cu-doped titanium oxide (Cu/TiO) nanocomposite was systematically prepared using the innovatively feasible incipient wet impregnation method. Notably, the samples were derived from the raw materials through water dilution only. The successful formation of the host anatase TiO phase was confirmed by the characteristic peaks observed in the acquired X-ray powder diffraction (XRD) spectrum, which displayed intense peaks attributed to Cu scattering sites, indicating the formation of crystallite Cu/TiO nanostructures. Dielectric measurements revealed that Cu/TiO possesses a higher dielectric permittivity compared to undoped TiO. The conductivity for both structures exhibited a decreasing trend with increasing temperature. Interestingly, the measured optical properties indicated that Cu/TiO exhibited the minimum energy gap and maximum refractive index. This was further validated by qualitative time-dependent density functional calculation on a stable structural model, which was confirmed through semi-empirical molecular dynamic calculations. Thus, we have demonstrated the capability of our innovatively feasible synthesis method to produce the industrially important Cu-doped TiO.