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• W2946874265 abstract "The ultrafast formation of charge transfer excitons (CTXs) in regioregular poly(3-hexyl thiophene) (rrP3HT) domains is elucidated by electronic structure and quantum dynamical studies of an aggregate model system comprising five stacked quaterthiophene units. Using a multistate vibronic coupling Hamiltonian parametrized by TDDFT calculations for 13 electronic states of Frenkel and CTX type, along with 78 vibrational modes, quantum dynamical simulations are carried out using the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method. In line with time-resolved spectroscopic results [De Sio, A.; et al. Nat. Commun. 2016, 7, 13742], it is found that CTX formation occurs immediately upon photoexcitation, accompanied by sustained regular oscillations with a ∼22 fs periodicity. These coherent features, whose presence may seem surprising in a high-dimensional aggregate or thin film material, can be traced back to a dominant vibronic signature of CC stretch-type high-frequency modes. These vibrational signatures are found to be enhanced due to a collective vibronic response that is prompted by the initial generation of a delocalized bright exciton and its subsequent relaxation, by internal conversion, to a polaronic local exciton ground state." @default.
• W2946874265 created "2019-06-07" @default.
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• W2946874265 date "2019-05-28" @default.
• W2946874265 modified "2023-10-11" @default.
• W2946874265 title "Coherent Charge Transfer Exciton Formation in Regioregular P3HT: A Quantum Dynamical Study" @default.
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• W2946874265 doi "https://doi.org/10.1021/acs.jpclett.9b01105" @default.
• W2946874265 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31135165" @default.
• W2946874265 hasPublicationYear "2019" @default.
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