Abstract
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 (
E
o
), 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%.