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Combined experimental and TDDFT computations for the structural and optical properties for poly (ortho phenylene diamine) thin film with different surfactants

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Abstract

Poly(ortho-phenylenediamine) micro-rods (PoPD) are synthesized in the acidic medium at 25 °C by an oxidative polymerization method in the absence or the presence of a soft template including the following surfactants para toluene sulfonic acid (PoPD-PTS) and trisodium citrate (PoPD-TSC). Then, the thin films of poly(ortho-phenylenediamine) (PoPD)F, toluene sulfonic acid (PoPD-PTS)F, and trisodium citrate (PoPD-TSC)F are fabricated using the physical vapor deposition method (PVD). The fabricated thin films are characterized by several techniques includes Fourier-transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), X-ray diffraction analysis (XRD), UV–Vis spectroscopy (UV–Vis), scanning electron microscopy (SEM), and optical properties are interpreted in-depth. The optimization for the samples is carried out by applying density functional theory (DFT) with DMol3 and Cambridge Serial Total Energy Package (CASTEP) program. XRD measurements of thin film showed a crystal structure of monoclinic 2, and there is an increase of polymer crystallite size when used PTS and TSC surfactants in the preparation of the polymer. The study of surface morphology shows a smooth surface with uniform micro-rods for the resulting polymer. The optical constants including refractive index (n), absorption index (k) are calculated. Based on the optical measurements, the optical constants decrease with increasing photon energy while optical conductivity, and dielectric constants increase. Following the experimental analysis, the optical properties of simulated FT-IR, XRD, and CATSTEP are in good agreement with the experimental ones. (PoPD-PTS)F and (PoPD-TSC)F films are a good applicant for optoelectronics and solar cells.

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Acknowledgements

I. H. El Azab thanks Taif University Researchers Supporting Project number (TURSP-2020/27), Taif University, Taif, Saudi Arabia.

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Authors and Affiliations

  1. Nanomaterials and Systems for Renewable Energy, Laboratory, Technopark of Borj Cedria, Borj Cedria, Tunisia

    A. Bourezgui

  2. Chemistry Department, Faculty of Science, New Valley University, 72511 Al-Wadi Al-Gadid, Al-Kharga, Egypt

    A. F. Al-Hossainy

  3. Chemistry Department, Faculty of Science, Northern Border University, Arar, 1321, Saudi Arabia

    A. F. Al-Hossainy

  4. Chemistry Department, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia

    I. H. El Azab

  5. Chemistry Department, Faculty of Science, Aswan University, Aswan, P.O. Box 81528, Aswân, Egypt

    I. H. El Azab

  6. Physics Department, College of Science, Qassim University, Buraidah, 51452, Saudi Arabia

    F. Alresheedi

  7. Physics Department, Faculty of Science, Northern Border University, Arar, 91431, Saudi Arabia

    S. A. Mahmoud

  8. Department of Chemical Engineering, Faculty of Engineering, Port Said University, Port Fouad, Egypt

    M. Bassyouni

  9. University of Science and Technology, Materials Science Program, Zewail City of Science and Technology, October Gardens, 6th of October, Giza, 12578, Egypt

    M. Bassyouni

  10. Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh, 21911, Saudi Arabia

    M. H. Abdel-Aziz & M. Sh. Zoromba

  11. Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria, Egypt

    M. H. Abdel-Aziz

  12. Chemistry Department, Faculty of Science, Port-Said University, 23 December Street, Port-Said, 42521, Egypt

    M. Sh. Zoromba

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Bourezgui, A., Al-Hossainy, A.F., El Azab, I.H. et al. Combined experimental and TDDFT computations for the structural and optical properties for poly (ortho phenylene diamine) thin film with different surfactants. J Mater Sci: Mater Electron 32, 5489–5503 (2021). https://doi.org/10.1007/s10854-021-05271-4

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