Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine–Phthalocyanine Complexes

摘要: We have carried out a theoretical study of the geometrical and electronic structures family planar dimers constituted by zinc(II) pyrazinoporphyrazine phthalocyanine with peripheral electron-donating electron-withdrawing substituents R [where = —OH (1), —C(CH3)3 (2), —CH3 (3), —C6H5 (4), —H (5), —CO2H (7), —NO2 —PO3H2 (8)]. The complexes are connected varying bridge (B) ligand, where, in 1–9, B is —CH═ and, 10–12, —N═, —O—, —S—, respectively. group was included identified as 9–12. This done because known properties this acting an anchor to adsorb dye onto semiconductor oxide. aim work provide useful basis for design screening new potential candidates be used these devices, based on dyes suitable their good performance solar cells, such frontier molecular orbital spatial distributions; charge-separated states the...