A Transferable Descriptor for Accurate Prediction of Excitonic Couplings in A-D-A Organic Photovoltaic Acceptors

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26 Oct 2026 0 comments

Exciton diffusion length (LD) is a key parameter determining the power conversion efficiency of organic solar cells (OSCs), yet its fast and accurate calculation is computationally challenging due to thin-film structural disorder and the long-range nature of excitonic coupling. Herein, we introduce a coarse-grained Coulomb matrix (CG-CM) descriptor that enables rapid and accurate prediction of excitonic couplings. By mapping molecular conjugated backbones onto a fixed number of beads, our...