Computational insights into phthalimide-core non-fullerene acceptors for next-generation organic solar cells.

ABSTRACT: Traditional fullerene-based acceptors in organic solar cells (OSCs) suffer from limitations such as poor tunability, narrow absorption spectra, and limited morphological stability, restricting further improvements in device efficiency. To address these challenges, non-fullerene acceptors (NFAs) with tunable energy levels and broad optical absorption have gained increasing attention. In this study, seven novel phthalimide core-based donor-acceptor molecules (BPDM1-BPDM7) are computationally designed by modifying the terminal units of a reference molecule (BPDF). Using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the B3LYP/6-31G(d,p) level, photovoltaic parameters such as bandgap, frontier orbital energies, absorption maxima, light harvesting efficiency (LH

SUBMITTER: Khan Z 

PROVIDER: S-EPMC12395226 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature