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    Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence (TADF)

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    acs2Ejctc2E5b00431.pdf
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    Description:
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    Type
    Article
    Authors
    Sun, Haitao cc
    Zhong, Cheng
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-07-20
    Online Publication Date
    2015-07-20
    Print Publication Date
    2015-08-11
    Permanent link to this record
    http://hdl.handle.net/10754/559600
    
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    Abstract
    The thermally activated delayed fluorescence (TADF) mechanism has recently attracted much 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 (TD-DFT) in the Tamm-Dancoff Approximation can be very successful in the 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.
    Citation
    Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence (TADF) 2015:150709155133001 Journal of Chemical Theory and Computation
    Publisher
    American Chemical Society (ACS)
    Journal
    Journal of Chemical Theory and Computation
    DOI
    10.1021/acs.jctc.5b00431
    PubMed ID
    26574466
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00431
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jctc.5b00431
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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