ABSTRACT

A novel synthesis of 1-(diphenylphosphanyl)-2-((diphenylphosphanyl)methyl)-3-methylbut-2-en-1-one nanostructure thin film [DPPB]^TF was doped with zinc oxide nanoparticles [ZnO]^NPs to study the optical properties of [DPPB+ZnO]^C nanocomposite films. Different characterization techniques for [DPPB+ZnO]^C such as FTIR, XRD, SEM, TEM, UV-Vis and optical properties were used. SEM showed a good dispersion of zinc oxide nanoparticles [ZnO]^NPs on [DPPB]^TF film surface. The dielectric constant $\epsilon ()$ and optical conductivity $()$ properties increased and demonstrated wave-like performance with increasing [ZnO]^NPs ratio at hν range of 0.7–5.0 eV. Zinc content [ZnO]^NPs increases led to the formation of a wide variety of 3D-semiconductor networks within the [DPPBI]^TF film matrix, which increases optical conductivity. The optimization process was carried out utilizing DFT via two methods: CASTEP and DMol³. Application of Tauc’s equation and the single oscillator Wemple–Didomenico model on nanocomposite thin films (Experimental application). There is a decrease in ($E_g^{Opt}$) values after the formation of nanocomposite thin film with [ZnO]^NPs, indicating that ($E_g^{Opt}$) increases upon nanocomposite formation with [ZnO]^NPs. The simulated FTIR, XRD, and optical properties by Gaussian software and CATSTEP are in significant agreement with the experimental study. The novel synthesized [DPPB+ZnO]^C nanocomposite thin film provides a good candidate for organic/inorganic heterojunction diode and solar cell applications.

摘要

一种新型合成的 1-(二苯基膦酰基)-2-((二苯基膦酰基)甲基)-3-methylbut-2-en-1-one 纳米结构薄膜 [DPPB] ^TF掺杂氧化锌纳米粒子 [ZnO] ^NPs以研究[DPPB+ZnO] ^C纳米复合薄膜的光学特性 使用了 [DPPB+ZnO] ^{C 的}不同表征技术，例如 FTIR、XRD、SEM、TEM、UV-Vis 和光学特性。SEM 显示氧化锌纳米粒子 [ZnO] ^NPs在 [DPPB] ^TF膜表面上的良好分散。介电常数$\epsilon ()$ 和光导率 $()$在 0.7-5.0 eV 的 hν 范围内，随着 [ZnO] ^NPs比率的增加，性能增加并表现出波状性能。锌含量 [ZnO] ^{NPs 的}增加导致在 [DPPBI] ^TF膜基质内形成各种 3D 半导体网络，从而增加光导率。优化过程是通过两种方法利用 DFT 进行的：CASTEP和 DMol ³。Tauc 方程和单振荡器 Wemple-Didomenico 模型在纳米复合薄膜上的应用（实验应用）。减少了（${乙}_G^{哦磷吨}$) 与 [ZnO] ^NPs形成纳米复合薄膜后的值，表明 (${乙}_G^{哦磷吨}$) 在与 [ZnO] ^NPs形成纳米复合材料时增加。Gaussian 软件和CATSTEP模拟的 FTIR、XRD 和光学性质与实验研究非常一致。新型合成的 [DPPB + ZnO] ^C纳米复合薄膜为有机/无机异质结二极管和太阳能电池应用提供了良好的候选者。