A [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) A˚ and a = b = g = 90) with space group (P61) for
[ZrO2?BTB]C, respectively, while those 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. PL technique analyses indicated two emission peaks
appeared at 357 nm, and 497 nm for [ZrO2?BTB]C, whereas three emission peaks
appeared at 335 nm, 383 nm, and 477 nm for [BTB]TF. The [ZrO2?BTB]C presents
a good candidate for optoelectronics and solar cell applications.