Publication date: 17th February 2025
This work explores how structural disorder, and environmental effects influence the electronic properties of donor-acceptor conjugated polymers in their bulk phase. We implemented a comprehensive multiscale methodology, beginning with molecular dynamics (MD) simulations to realistically model polymer films formed through gradual solvent evaporation, followed by sequential quantum mechanics/molecular mechanics (s-QM/MM) [1,2] calculations to evaluate both ground and excited state electronic structures. As a representative system, we studied the PF5-Y5 polymer [3], employing an innovative simulation protocol for film formation that closely mimics experimental processing conditions. Our analysis reveals that structural disorder significantly modulates both ground state electronic energies and excited state characteristics, manifesting notably through substantial bandgap reduction and alterations in electronic transitions. Furthermore, we identified anisotropic electrostatic interactions within the polymer environment as crucial factors stabilizing charge-transfer (CT) states by introducing local potential variations between donor and acceptor segments. These insights deepen our comprehension of organic photovoltaic materials and underline the critical role played by structural disorder.
We acknowledge the Swedish Research Council (Grant No. 2020-05223), the Swedish Energy Agency (Grant No. 45420-1), and the STandUP for energy collaboration for financial support. The computations were enabled by resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS) and the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Centre (NSC) at Linköping University, partially funded by the Swedish Research Council through Grant Agreement Nos. 2022-06725 and 2018-05973. DV thanks funding from Fonds de la Recherche Scientifique - FRNRS.
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