Polymeric Solar Cell with 19.69% Efficiency Based on Poly(o-phenylene diamine)/TiO(2) Composites

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(2)](MNC) 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(2)](MNC) thin films were studied by X-ray diffraction (XRD) and scanning electron microscope (SEM). The measured optical properties of the [PoPDA/TiO(2)](MNC) 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(3) 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 ([Formula: see text]), and the dispersion energy (Ed) were estimated. The obtained results show that thin films based on [PoPDA/TiO(2)](MNC) can be utilized as a decent candidate material for solar cells and optoelectronic devices. The efficiency of the considered composites reached 19.69%.