Ultrafast Dynamics of Diketopyrrolopyrrole Dimers
© 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2024), 1 vom: 05. Jan., Seite e27547 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article charge transfer mechanisms diketopyrrolopyrrole (DPP) excited‐state dynamics exciton dynamics hydrogen migration organic photovoltaics (OPV) photophysics surface hopping time‐dependent density functional theory (TDDFT) |
| Zusammenfassung: | © 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC. Diketopyrrolopyrroles (DPPs) have attracted attention for their potential applications in organic photovoltaics due to their tunable optical properties and charge-carrier mobilities. In this study, we investigate the excited-state dynamics of a DPP dimer using time-dependent density functional theory (TDDFT) and nonadiabatic molecular dynamics simulations. Our results reveal a near-barrierless hydrogen migration state intersection that facilitates ultrafast internal conversion with a lifetime of about 400 fs, leading to fluorescence quenching. Electronic density analysis along the relaxation pathway confirms a hydrogen atom transfer mechanism. These findings highlight the critical role of state intersections in the photophysical properties of DPP dimers, providing new insights for the design of functionalized DPP systems aimed at suppressing nonradiative decay for enhanced performance in photovoltaic applications |
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| Beschreibung: | Date Revised 16.12.2024 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27547 |