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


Vol. 63,  No. 3, pp. 151-159, Jun.  2019
10.5012/jkcs.2019.63.3.151


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  Abstract

본 연구는 밀도 범함수 이론(DFT) 가운데 하나인 B3LYP 방법을 6-31G**, cc-pVDZ, cc-pVTZ의 바탕함수 집합(basis set)과 함께 사용하여 전자 공여성 분자(D)로 카바졸(carbazol) 그리고 전자 구인성 분자(A)로 dicyanobenzene, diphenyl sulfone, benzonitrile 등의 조합으로 이루어진 열 활성화 지연형광(TADF) 후보 물질에 대하여 분자구조를 최적화하고 진동주파수를 계산 하였다. 또한 최적화된 분자 구조에 대하여 HOMO와 LUMO 에너지 차이를 계산하였으며, 나아가 시간 의존 밀도 범함수 이론 (TD-DFT)을 사용하여 분자의 최대 흡수 및 방출 파장(λmax) 그리고 단일항과 삼중항 들뜬 상태의 에너지 차이(ΔEST) 등을 계산 하여 열 활성 지연형광(TADF) 소재로서의 가능성을 예측하였다. 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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  Cite this article

[IEEE Style]

H. i. Seo, H. J. Jeong, B. J. Yoon, S. J. Kim, "Theoretical Study for Thermally Activated Delayed Fluorescence (TADF) Property in Organic Light-Emitting Diode (OLED) Candidates," Journal of the Korean Chemical Society, vol. 63, no. 3, pp. 151-159, 2019. DOI: 10.5012/jkcs.2019.63.3.151.

[ACM Style]

Hyun il Seo, Hyeon Jin Jeong, Byung Jin Yoon, and Seung Joon Kim. 2019. Theoretical Study for Thermally Activated Delayed Fluorescence (TADF) Property in Organic Light-Emitting Diode (OLED) Candidates. Journal of the Korean Chemical Society, 63, 3, (2019), 151-159. DOI: 10.5012/jkcs.2019.63.3.151.

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