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- W3122201764 abstract "The molecular orientation of thermally activated delayed fluorescence (TADF) emitters in vapor-deposited organic semiconductor films significantly affects the light out-coupling efficiency and the photoelectric performance of organic light-emitting diodes. Herein, the vacuum deposition of indolocarbazole-isomer derivatives, as highly emissive emitters for TADF-OLEDs, was simulated by use of all atomistic molecular dynamics (MD) simulations and quantum mechanical analysis. It is shown from the results that the molecular orientation in vacuum deposition is determined by the intermolecular π–π stacking. There are the strong van der Waals interactions (mainly dispersion) between emitters and substrate due to the intermolecular π–π stacking. The van der Waals forces lead to the formation of an energetically stable molecular conformation, which makes emitters as stable as possible at the horizontal orientation relative to substrate. The compact π–π stacking of emitters on the substrate is responsible for emitter–substrate weak interactions. Furthermore, theoretical optical properties of indolocarbazole-isomer derivatives are in good accordance with experiments. The present work provides a theoretical perspective for understanding molecular orientation in vacuum deposition." @default.
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- W3122201764 date "2021-01-13" @default.
- W3122201764 modified "2023-09-28" @default.
- W3122201764 title "Theoretical Insight into Molecular Orientation for Thermally Activated Delayed Fluorescence Emitters in Vacuum Deposition" @default.
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- W3122201764 doi "https://doi.org/10.1021/acs.jpcc.0c08486" @default.
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