Abstract
Hydrochloric acid-doped poly(ortho-anthranilic acid-co-para-nitroaniline) [PoApNA] is synthesized by oxidative polymerization using ferric chloride in acidic aqueous medium. The chemical structure of resulting doped copolymer was characterized by different techniques including Fourier transform infrared (FT-IR) spectroscopy, UV-visible spectroscopy, x-ray powder diffraction (XRD) and scanning electron microscopy. A thin film with approximately equal to 200 nm is fabricated from the considered doped copolymer by spin coatiue. Density functional theory and its molecular property implementations for [PoApNA] is reported. The developed theoretical parameters are applied for the calculations of molecular structures, FT-IR, Raman vibration, vibrational energies, and XRD. The optical band transitions are calculated by directly allowed transitions with energy gap values. A matrix model of a single oscillator is analyzed to conclude the core dispersion factors. The results of the optical characteristics confirm a thin film from [PoApNA](TF) constructed heterojunction can be utilized as a solar cell and transistors.