Photovoltaic performance properties, DFT studies, and synthesis of (E)-3-(diphenxy) acrylic acid substituted phthalocyanine complexes

In this study, firstly, a new phthalonitrile derivative was synthesized from the reaction of caffeic acid with phthalonitrile. Then, metal phthalocyanine complexes were obtained from the reaction of this phthalonitrile derivative with metal salts. Compounds were characterized by UV, NMR, IR and Mass spectroscopy methods. In addition, the fluorescence and electronic properties of the diamagnetic zinc phthalocyanine compound were investigated. The performances of dye-sensitized solar cells of compounds were examined. The calculated power conversion efficiencies (eta %) of the complexes using the obtained current density (J)-voltage (V) curves were determined that these compounds can be used as promising sensitizers in solar cell applications. The calculated power conversion efficiencies (% eta) of the complexes were found to be at a reasonable level. Molecular orbital properties such as HOMO-LUMO energy gap, Fermi Energies, state density spectrum, and molecular electrostatic potential surfaces were calculated for each phthalocyanine molecule. In addition, the amount of phthalocyanine required for ideal dye sensitivity was investigated.