Zoromba M Sh, Abdel-Aziz M H, Ghazy A R, Salah N, Al-Hossainy A F
Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh 21911, Saudi Arabia.
Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria 21544, Egypt.
Polymers (Basel). 2023 Feb 23;15(5):1111. doi: 10.3390/polym15051111.
Conducting poly orthophenylene diamine polymer (PoPDA) was synthesized via the oxidative polymerization route. A poly(o-phenylene diamine) (PoPDA)/titanium dioxide nanoparticle mono nanocomposite [PoPDA/TiO] was synthesized using the sol-gel method. The physical vapor deposition (PVD) technique was successfully used to deposit the mono nanocomposite thin film with good adhesion and film thickness ≅ 100 ± 3 nm. The structural and morphological properties of the [PoPDA/TiO] thin films were studied by X-ray diffraction (XRD) and scanning electron microscope (SEM). The measured optical properties of the [PoPDA/TiO] thin films such as reflectance (R) in the UV-Vis-NIR spectrum, absorbance (Abs), and transmittance (T) were employed to probe the optical characteristics at room temperatures. As well as the calculations of TD-DFT (time-dependent density functional theory), optimization through the TD-DFTD/Mol and Cambridge Serial Total Energy Bundle (TD-DFT/CASTEP) was employed to study the geometrical characteristics. The dispersion of the refractive index was examined by the single oscillator Wemple-DiDomenico (WD) model. Moreover, the single oscillator energy (Eo), and the dispersion energy (Ed) were estimated. The obtained results show that thin films based on [PoPDA/TiO] can be utilized as a decent candidate material for solar cells and optoelectronic devices. The efficiency of the considered composites reached 19.69%.
通过氧化聚合路线合成了导电聚邻苯二胺聚合物(PoPDA)。采用溶胶 - 凝胶法合成了聚(邻苯二胺)(PoPDA)/二氧化钛纳米颗粒单纳米复合材料[PoPDA/TiO₂]。成功地使用物理气相沉积(PVD)技术沉积了具有良好附着力且膜厚约为100±3 nm的单纳米复合薄膜。通过X射线衍射(XRD)和扫描电子显微镜(SEM)研究了[PoPDA/TiO₂]薄膜的结构和形态特性。利用[PoPDA/TiO₂]薄膜在紫外 - 可见 - 近红外光谱中的反射率(R)、吸光度(Abs)和透过率(T)等测量的光学性质来探测室温下的光学特性。除了进行含时密度泛函理论(TD-DFT)计算外,还通过TD-DFT/Mol和剑桥序列总能量包(TD-DFT/CASTEP)进行优化来研究几何特性。用单振子温普尔 - 迪多梅尼科(WD)模型研究了折射率的色散。此外,还估算了单振子能量(E₀)和色散能量(Ed)。所得结果表明,基于[PoPDA/TiO₂]的薄膜可作为太阳能电池和光电器件的优良候选材料。所考虑的复合材料的效率达到了19.69%。