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- W780152235 abstract "The thermally activated delayed fluorescence (TADF) mechanism has recently attracted significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the presence of a very small energy gap between the lowest singlet and triplet excited states. Here, we demonstrate that time-dependent density functional theory in the Tamm–Dancoff approximation can be very successful in calculations of the lowest singlet and triplet excitation energies and the corresponding singlet–triplet gap when using nonempirically tuned range-separated functionals. Such functionals provide very good estimates in a series of 17 molecules used in TADF-based OLED devices with mean absolute deviations of 0.15 eV for the vertical singlet excitation energies and 0.09 eV [0.07 eV] for the adiabatic [vertical] singlet–triplet energy gaps as well as low relative errors and high correlation coefficients compared to the corresponding experimental values. They significantly outperform conventional functionals, a feature which is rationalized on the basis of the amount of exact-exchange included and the delocalization error. The present work provides a reliable theoretical tool for the prediction and development of novel TADF-based materials with low singlet–triplet energetic splittings." @default.
- W780152235 created "2016-06-24" @default.
- W780152235 creator A5010781195 @default.
- W780152235 creator A5021231690 @default.
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- W780152235 date "2015-07-20" @default.
- W780152235 modified "2023-10-16" @default.
- W780152235 title "Reliable Prediction with Tuned Range-Separated Functionals of the Singlet–Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence" @default.
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- W780152235 doi "https://doi.org/10.1021/acs.jctc.5b00431" @default.
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