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- Title
Prediction of Molecular Characteristics and Molecular Spectroscopy of Hydrochloric Acid-Doped Poly(ortho-Anthranilic Acid-co-para Nitroaniline) Thin Film.
- Authors
Al-Hossainy, Ahmed F.; Eid, Mohamed R.; Zoromba, Mohamed Sh.
- 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 ≅ 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.
- Subjects
THIN films; MOLECULAR theory; MOLECULAR structure; X-ray powder diffraction; NITROANILINE; OPTICAL constants; RAMAN effect; MOLECULAR spectroscopy
- Publication
Journal of Electronic Materials, 2019, Vol 48, Issue 12, p8107
- ISSN
0361-5235
- Publication type
Article
- DOI
10.1007/s11664-019-07647-z