ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

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TD-DFT calculations and two-dimensional poly (ortho phenylenediamine-co-meta-phenylene diamine) for polymeric solar cell applications

Eman M. F. Abd El. Halium, Howaida Mansour, Najah. F. H. Alrasheedi, and Ahmed F. Al-Hossainy

Chemistry Department, College of Science and Arts, Qassim University, Ar Rass, Saudi Arabia



Received: 24 January 2022  Accepted: 9 May 2022


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%.

Keywords: P(o&mPDA) thin film; Structural properties; DFT; Optical properties; Electrical properties

Full paper is available at

DOI: 10.1007/s11696-022-02279-w


Chemical Papers 76 (10) 6175–6191 (2022)

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