Abstract
HCl-doped o-phenylene diamine and m-phenylene diamine P(o&mPDA) copolymer microstructure platelets were synthesized in a highly acidic medium, in the presence of sodium dodecyl sulphate surfactant using anhydrous ferric chloride as an oxidizing agent via oxidative polymerization method. In addition, the structure of P(o&mPDA) was examined by Fourier transform infrared (FTIR). Surface morphology has been studied by scanning electron microscope technique. P(o&mPDA)TF thin films were produced using the physical vapor deposition process at a low deposition rate with a chamber pressure of 5 × 10−5 mbar and a thickness of 100 ± 2 nm. P(o&mPDA)TF thin films were studied by utilizing combined density-functional theory (DFT) theoretical methods, and experimental including FTIR spectrum, X-ray diffraction, and optical properties. The results specifically determine that \(\Delta {E}_{g}^{\mathrm{Opt}}\) values are 2.55 eV and 2.29 eV for P(o&mPDA)Sol and P(o&mPDA)TF, respectively. Using the TD-DFT computations highest occupied molecular orbital and lowest unoccupied molecular orbital calculation for P(o&mPDA), \(\Delta {E}_{g}^{\mathrm{Opt}}\) values are 2.39 eV. The heterojunction revealed photovoltaic action under 50 mW/cm2 white light illumination, with a maximum open-circuit voltage (Voc) of 1.37 V, a short-circuit current density (Jsc) of 12.75 mA/cm2, a fill factor (FF) of 56.72%, and a power conversion efficiency (η) of 7.93%.
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The Deanship of Scientific Research (DSR) of Applied Science Research Center Qassim University financed this project with grant No. (10131-cos-2020-1-3-I). As a result, the authors express their gratitude to DSR for its technical and financial assistance.
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Conceptualization Howaida Mansour, Eman M. F. Abd El.Halium, Najah. F. H. Alrasheedi. Najah, and Ahmed F. Al-Hossainy contributed to conceptualization; Howaida Mansour, Eman M. F. Abd El.Halium, and Ahmed F. Al-Hossainy were involved in software and formal analysis;; Howaida Mansour and Ahmed F. Al-Hossainy contributed to data curation; Eman M. F. Abd El.Halium and Ahmed F. Al-Hossainy were involved in writing review and editing; Howaida Mansour, Eman M. F. Abd El.Halium, Najah. F. H. and Alrasheedi. Najah contributed to supervision; Howaida Mansour was involved in project administration; All authors have read and agreed to the published version of the manuscript.
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Halium, E.M.F.A.E., Mansour, H., Alrasheedi, N.F.H. et al. TD-DFT calculations and two-dimensional poly (ortho phenylenediamine-co-meta-phenylene diamine) for polymeric solar cell applications. Chem. Pap. 76, 6175–6191 (2022). https://doi.org/10.1007/s11696-022-02279-w
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DOI: https://doi.org/10.1007/s11696-022-02279-w