A novel ZrO2-acriflavine nanocomposite thin film [ZrO2+ACF]C complex as a powder form was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Various methods of characterization have been utilized, such as FTIR, UV–Vis, SEM and optical properties. Optimization by DMol3 and
CASTEP was implemented utilizing DFT. The chemical structure for [ZrO2+ACF]C as nanocomposite family
drugs was confirmed by its spectroscopic and structural properties. The average crystallite size [ZrO2+
ACF]C is 59.76 nm. Furthermore. The optical energy band gap calculated by Tauc’s equation is 2.291 eV
and 2.117 eV for [ACF]TF and [ZrO2+ACF]C films, respectively. Whereas the calculated by DFT (DMol3) are
2.213 eV and 1.633 eV for [ACF]TF and [ZrO2+ACF]C, respectively. In addition, the optoelectrical parameters have been computed for [ACF]TF and [ZrO2+ACF]C films. The simulated values obtained by CASTEP in
DFT for the optical parameters of [ZrO2+ACF]C are in good agreement with the experimental values. The
[ZrO2+ACF]C presents a good candidate for optoelectronics and solar cell applications.