Spectra-Stability Relationships in Organic Electron Acceptors: Excited-State Analysis.

ABSTRACT: The operational stability of organic solar cells critically depends on the excited-state characteristics of electron acceptor materials. Through systematic quantum chemical calculations on four representative acceptors (PCBM, ITIC, Y6, and TBT-26), this study reveals fundamental spectra-stability relationships. Non-fullerene acceptors demonstrate superior light-harvesting with systematically tuned energy levels and significantly lower exciton binding energies (2.05-2.12 eV) compared to PCBM (2.97 eV), facilitating efficient charge separation. Structural dynamics analysis uncovers distinct stability mechanisms: ITIC maintains exceptional structural integrity (anionic RMSD = 0.023, S₁ RMSD = 0.134) with superior bond preservation, ensuring balanced performance-stability. Y6 exhibi

SUBMITTER: Yang Y 

PROVIDER: S-EPMC12655616 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature