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.

中文翻译：

---

花青染料/氧化锌 [4-CHMQI/ZnO]C 纳米复合薄膜的新型合成、结构表征、DFT 和光学性质研究

摘要 (E)-4-(4-carboxy-3-hydroxystyryl)-1-methylquinolin-1-ium iodide 纳米结构薄膜掺杂氧化锌纳米颗粒以研究纳米复合薄膜的光学性能。纳米复合薄膜的不同表征技术，如傅里叶变换红外光谱、紫外-可见光谱、X 射线衍射、扫描电子显微镜和光学特性已被使用。扫描电子显微镜显示氧化锌纳米颗粒在纳米复合膜表面上具有良好的分散性。在 0.7eV – 5.0 eV 的 hν 范围内，随着氧化锌纳米颗粒比率的增加，介电常数和光导率增加并表现出波状性能。氧化锌纳米颗粒含量的增加导致在纳米复合膜基质内形成各种各样的三维半导体网络，从而增加光导率。利用三维分子模拟软件和Cambridge系列总能量包的密度泛函理论对新型花青染料和纳米复合材料作为孤立分子进行优化。从纳米复合薄膜的紫外-可见光谱中，使用 Tauc 方程，直接和间接光能隙值分别为 2.041 eV 和 1938 eV，分别与电子的直接和间接跃迁有关。通过使用密度泛函理论模拟的三维分子模拟软件，作为孤立分子的纳米复合材料的最高占据分子轨道值和最低未占据分子轨道值分别为 4.735 eV 和 3.531 eV。Gaussian软件和Cambridge系列总能量包模拟的傅里叶变换红外光谱、紫外-可见光谱、X射线衍射和光学性质与实验研究非常吻合。新型花青染料薄膜及其纳米复合材料是光电和太阳能电池应用的成功选择。