One-dimensional ternary conducting polymers blend with 9.26% power conversion efficiency for photovoltaic devices applications

HCl doped-copolymer of ortho phenylene diamine, meta phenylene diamine, and pyrrole terpolymers blend was synthesized. Physical vapor deposition was used to produce the terpolymer-blended thin films, allowing the creation of the fiber structure at a low deposition rate, with a chamber pressure of 5 × 10−5 mbar and a thickness of 100 ± 2 nm. The produced thin films of terpolymers blend were examined utilizing a combination of theoretical and experimental techniques including TD-DFT/DMol3, CATSTEP, FT-IR spectrum, XRD, and optical characterizations. According to XRD computations, the terpolymers blend had an average crystallite size of 190 ± 2 nm, while SEM measurements showed that the length of the fibers was ≅ 73 ± 2 μm. The blend of terpolymers displayed an absorbance of 1.83 at 612 nm. Additionally, the blend of terpolymers' indirect/direct bandgap and absorption index was observed with noticeable alterations. The molecular structure optimization and frequency calculations for the crystal models and isolated molecules were carried out using the materials studio 7.0 tool (TDDFT/DMol3 and CASTEP). The DFT-Gaussian09W-vibration values closely matched the experimental results in terms of structure and optical characteristics. The application of thin films in polymer solar cell applications looks promising due to the noticeable improvements in optical characteristics.