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Thermally activated delayed fluorescence (TADF) materials are an essential part of TADF-based organic light-emitting diodes (OLEDs). All the reported methods to improve the performance of TADF materials were focused on achieving a high reverse intersystem crossing rate () and oscillator strength (), but most of them were studies on single molecular states. In this paper, we have discovered a new dimer architecture called the "H-type" like dimer and proved that the "H-type" like dimer is another way to improve the performance of TADF materials by calculation and experiment. The calculated energy levels of excited states only provided 1.72-5.46% relative errors (RE) compare with the measured values, which indicated that the methods we chose were suitable for predicting the properties. The intermolecular interactions of the "H-type" like dimer endow it with much larger and properties than monomer states, proving that the "H-type" like dimer could improve the performance of TADF emitters.
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| http://dx.doi.org/10.1021/acs.jpclett.1c03044 | DOI Listing |
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