DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses

Context The organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene acceptors (NFA) comprising dyes ( A1–A6 ) have been created by end-group alterations of the Y123 framework as a standard ( R ). Methods The DFT-based investigations at B3LYP/6-31G + (d,p) level were applied to evaluate their properties. The planar geometries associated with these structures, which lead to improved conjugation, were validated by the estimation of molecular geometries. Dyes A1–A6 have shorter E gap than R, according to a frontier molecular orbital (FMO) investigation, which encourages charge transfer in them. The dyes with their maximum absorption range were shown by optical properties to be 692–711 nm, which is significantly better than R with its 684 nm range. Their electrostatic and Mulliken charge patterns provided additional evidence of the significant separation of charges within these structures. All the dyes A1–A6 had improved light harvesting efficiency (LHE) values as compared to Y123 , highlighting their improved capacity to generate charge carriers by light absorption. With the exception of dye A4 , all newly developed dyes might have a superior rate of charge carrier mobility than R, according to reorganization energies λ re . Dyes A3 and A4 had the greatest open-circuit voltage ( V oc ). Dye A3 exhibited improvement in all of its examined properties, making it a promising choice in DSSC applications. Graphical Abstract