Novel synthesis, structure characterization, DFT and investigation of the optical properties of cyanine dye/zinc oxide [4-CHMQI/ZnO]C nanocomposite thin film

Abstract

A novel synthesis of (E)-4-(4-carboxy-3-hydroxystyryl)-1-methylquinolin-1-ium iodide nanostructure thin film has been doped with zinc oxide nanoparticles to study the optical properties of nanocomposite films. Different characterization techniques for nanocomposite film such as Fourier-transform infrared spectroscopy, ultraviolet–visible spectroscopy, x-ray diffraction, scanning electron microscopy and optical properties have been used. The scanning electron microscopy showed a good dispersion of zinc oxide nanoparticles on nanocomposite film surface. The dielectric constant and optical conductivity increased and demonstrated wave-like performance with increasing zinc oxide nanoparticles ratio at hν range of 0.7eV – 5.0 eV. zinc oxide nanoparticles content increases lead to the formation of a wide variety of three dimension-semiconductor networks within nanocomposite film matrix which increase optical conductivity. The density functional theory by thee dimension molecular simulation software and Cambridge serial total energy package was used for optimization of novel cyanine dye and nanocomposite as isolated molecule. From the ultraviolet–visible spectrum of nanocomposite thin film, the direct and indirect optical energy gap values are 2.041 eV and 1938 eV by using Tauc`s equation, respectively, related to direct and indirect transitions of electrons. By using thee dimension molecular simulation software mothed with density functional theory simulation, the highest occupied molecular orbital and lowest unoccupied molecular orbital values for nanocomposite as isolated molecule are 4.735 eV and 3.531 eV, respectively. The simulated Fourier-transform infrared spectroscopy, ultraviolet–visible spectroscopy, x-ray diffraction and optical properties by Gaussian software and Cambridge serial total energy package are in great agreement with the experimental study. A successful choice for optoelectronics and solar cell applications are the novel cyanine dye thin film and its nanocomposite.