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• W4387568275 abstract "The ultrafast dynamics of charge carriers in organic donor–acceptor interfaces are of primary importance to understanding the fundamental properties of these systems. In this work, we focus on a charge-transfer complex formed by quaterthiophene p-doped by tetrafluoro-tetracyanoquinodimethane and investigate electron dynamics and vibronic interactions also at finite temperatures by applying a femtosecond pulse in resonance with the two lowest energy excitations of the system with perpendicular and parallel polarization with respect to the interface. The adopted ab initio formalism based on real-time time-dependent density-functional theory coupled to Ehrenfest dynamics enables monitoring the dynamical charge transfer across the interface and assessing the role played by the nuclear motion. Our results show that the strong intermolecular interactions binding the complex already in the ground state influence the dynamics, too. The analysis of the nuclear motion involved in these processes reveals the participation of different vibrational modes depending on the electronic states stimulated by the resonant pulse. Coupled donor–acceptor modes mostly influence the excited state polarized across the interface, while intramolecular vibrations in the donor molecule dominate the excitation in the orthogonal direction. The results obtained at finite temperatures are overall consistent with this picture, although thermal disorder contributes to slightly decreasing interfacial charge transfer." @default.
• W4387568275 created "2023-10-13" @default.
• W4387568275 creator A5037555984 @default.
• W4387568275 creator A5044337105 @default.
• W4387568275 creator A5049001654 @default.
• W4387568275 creator A5071565085 @default.
• W4387568275 date "2023-10-12" @default.
• W4387568275 modified "2023-10-14" @default.
• W4387568275 title "Pulse-Induced Dynamics of a Charge-Transfer Complex from First Principles" @default.
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• W4387568275 doi "https://doi.org/10.1021/acs.jpca.3c03709" @default.
• W4387568275 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37824697" @default.
• W4387568275 hasPublicationYear "2023" @default.
• W4387568275 type Work @default.

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