Novel synthesis, characterization and TDD-DFT computations for ZrO2-bromothymol blue nanocomposite thin film [ZrO2+BTB]C and its application

Abstract A novel [ZrO2 + BTB]C nanocomposite was synthesized and prepared as a thin film using the Sol-Gel spin coating method. Different characterization techniques for [ZrO2 + BTB]C like FTIR, UV-Vis, and optical properties have been used. The resulted XRD and SEM data have been employed to study interface composites. The optimization was performed using DFT by DMol3 and CASTEP program. The chemical structure was confirmed by spectroscopic and structural properties for [ZrO2-BTB]C, XRD results showed the same crystal structure. Combined between experimental and TDD-DFT data, the average crystallite size and composite interface are 12.36 nm and orthorhombic symmetry (a = 7.38(5); b = 18.178(6); c = 26.10(3) Å and a = b = g = 90o) with space group (P61) for [ZrO2 + BTB]C, respectively. Furthermore. While the computed by DFT are 2.897 eV and 2.492 eV for as-isolated crystals of [BTB]TF and [ZrO2 + BTB]C, respectively. Both [BTB]TF and [ZrO2 + BTB]C thin films have direct allowed transitions. In addition, the optoelectrical parameters have been calculated for [BTB]TF and [ZrO2 + BTB]C films such as refractive index, extinction coefficient, dielectric constant, and optical conductivity. The simulated values obtained by CATSTEP for the optical parameters of [ZrO2 + BTB]C are in good agreement with the experimental values. The [ZrO2 + BTB]C presents a good candidate for optoelectronics and solar cell applications.