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http://dx.doi.org/10.5012/jkcs.2019.63.3.151

Theoretical Study for Thermally Activated Delayed Fluorescence (TADF) Property in Organic Light-Emitting Diode (OLED) Candidates  

Seo, Hyun-il (Department of Chemistry, Hannam University)
Jeong, Hyeon Jin (Department of Chemistry, Hannam University)
Yoon, Byung Jin (Chungnam National University)
Kim, Seung-Joon (Department of Chemistry, Hannam University)
Publication Information
Journal of the Korean Chemical Society / v.63, no.3, 2019 , pp. 151-159 More about this Journal
Abstract
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 (${\lambda}_{max}$), energy differences (${\Delta}E_{ST}$) between excited singlet ($S_1$) and triplet ($T_1$) states of candidate materials.
Keywords
D-A type TADF molecules; OLED candidate materials; DFT; rISC;
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