We analyze molecular mechanisms that enhance charge separation at donor-acceptor interfaces in non-fullerene organic photovoltaics by means of molecular dynamics calculations, quantum chemistry, and QM/MM approach. We consider interfaces of π-conjugated polymers (PM6) and non-fullerene acceptors (Y6 and ITIC) as a model system. We clarified the effect of molecular disorders at the interface on the charge separation efficiency.
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Hiroyuki Tamura (2024) studied this question.
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