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KMID : 1059520190630030151
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Journal of the Korean Chemical Society
2019 Volume.63 No. 3 p.151 ~ p.159
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Theoretical Study for Thermally Activated Delayed Fluorescence (TADF) Property in Organic Light-Emitting Diode (OLED) Candidates
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Seo Hyun-Il
Jeong Hyeon-Jin
Yoon Byung-Jin
Kim Seung-Joon
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Abstract
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The TADF properties for carbazol-dicyanobenzene, carbazol-diphenyl sulfone, carbazol-benzonitrile derivatives as OLED candidate materials are theoretically investigated using density functional theory (DFT) with 6-31G**, cc-pVDZ, and cc-pVTZ basis sets. The optimized geometries, harmonic vibrational frequencies, and HOMO-LUMO energy separations are predicted at the B3LYP/6-31G** level of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The time dependent density functional theory (TD-DFT) calculations have been also applied to investigate the absorption and emission wavelength (λmax), energy differences (ΔEST) between excited singlet (S1) and triplet (T1) states of candidate materials.
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KEYWORD
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D-A type TADF molecules, OLED candidate materials, DFT, rISC
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