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- W4318719604 abstract "The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking, in particular how localized states form, the role of specific vibrations, and the relative importance of quantum and thermal nuclear fluctuations. Here we present a first-principles study of these phenomena in solid pentacene, a prototypical molecular crystal, capturing the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity, using density functional theory, the emph{ab initio} $GW$-Bethe-Salpeter equation approach, finite difference, and path integral techniques. We find that for pentacene zero-point nuclear motion causes uniformly strong localization, with thermal motion providing additional localization only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and while such effects prevent the emergence of highly delocalized excitons, we explore the conditions under which these might be realized." @default.
- W4318719604 created "2023-02-01" @default.
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- W4318719604 date "2023-01-27" @default.
- W4318719604 modified "2023-09-24" @default.
- W4318719604 title "Phonon-induced localization of excitons in molecular crystals from first principles" @default.
- W4318719604 doi "https://doi.org/10.48550/arxiv.2301.11944" @default.
- W4318719604 hasPublicationYear "2023" @default.
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