ArticleJournal of computational chemistry2025
Ultrafast Dynamics of Diketopyrrolopyrrole Dimers.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
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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