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• W4321749102 abstract "Charge-transfer (CT) processes in donor-acceptor interfaces of organic photovoltaics have been challenging targets for computational chemistry owing to their nanoscale and ultrafast nature. Herein, we report real-time nuclear-electronic dynamics simulations of CT processes in a nanometer-scale donor-acceptor interface model composed of a donor poly(3-hexylthiophene-2,5-diyl) crystal and an acceptor [6,6]-phenyl-C61-butyric acid methyl ester aggregate. The simulations were realized using our original reduced-scaling computational technique, namely, patchwork-approximation-based Ehrenfest dynamics. The results illustrated the CT pathway with atomic resolution, thereby rationalizing the observed excitation-energy dependence of the quantity of CT. Further, nuclear motion, which is affected by the electronic dynamics, was observed to play a significant role in the CT process by modulating molecular orbital energies. The present study suggests that microscopic CT processes strongly depend on local structures of disordered donor-acceptor interfaces as well as coupling between nuclear and electronic dynamics." @default.
• W4321749102 created "2023-02-25" @default.
• W4321749102 creator A5022286198 @default.
• W4321749102 creator A5065276701 @default.
• W4321749102 date "2023-02-24" @default.
• W4321749102 modified "2023-10-15" @default.
• W4321749102 title "Nanoscale and Real-Time Nuclear–Electronic Dynamics Simulation Study of Charge Transfer at the Donor–Acceptor Interface in Organic Photovoltaics" @default.
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• W4321749102 doi "https://doi.org/10.1021/acs.jpclett.2c03808" @default.
• W4321749102 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36827224" @default.
• W4321749102 hasPublicationYear "2023" @default.
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