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

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 x10(-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(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(Opt) values are 2.39 eV. The heterojunction revealed photovoltaic action under 50 mW/cm(2) white light illumination, with a maximum open-circuit voltage (V-oc) of 1.37 V, a short-circuit current density (J(sc)) of 12.75 mA/cm(2), a fill factor (FF) of 56.72%, and a power conversion efficiency (eta) of 7.93%.

Automated summary

HCl-doped o-phenylene diamine and m-phenylene diamine P(o&mPDA) copolymer microstructure platelets were successfully synthesized in a highly acidic medium using anhydrous ferric chloride as an oxidizing agent. The resulting P(o&mPDA)(Sol) and P(o&mPDA)(TF) thin films exhibit promising optical and electrical properties, demonstrating high photovoltaic conversion efficiency.