Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Phenyl-Biscarbazolyl Derivatives
- Authors
- Lee, Geon Hyeong; Choi, Dong Ho; Kim, Young Sik
- Issue Date
- Aug-2019
- Publisher
- AMER SCIENTIFIC PUBLISHERS
- Keywords
- DFT; TD-DFT; OLED; Thermally Activated Delayed Fluorescence
- Citation
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.19, no.8, pp.4695 - 4699
- Journal Title
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
- Volume
- 19
- Number
- 8
- Start Page
- 4695
- End Page
- 4699
- URI
- https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/1251
- DOI
- 10.1166/jnn.2019.16683
- ISSN
- 1533-4880
- Abstract
- We designed novel thermally activated delayed fluorescence (TADF) host molecules for blue electrophosphorescence by combining the electron donor 1,3-Bis(N-carbazolyl)benzene (mCP) unit and the electron acceptor diphenylphosphine oxide-4-(triphenylsilyl) phenyl (TSPO1) unit in a single molecule based on density functional theory. We obtained the energies of the first singlet (S-1) and the first triplet (T-1) excited states of the TADF materials by performing density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to the ground state using dependence on charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. Using DFT and TD-DFT calculations, the large separation between the HOMO and LUMO caused a small difference in energy (Delta Epsilon(ST)) between the S-1 and T-1 states. The host molecules retained high triplet energy and showed great potential for use in blue phosphorescent organic light-emitting diodes. The results showed that these molecules are promising TADF host materials because they have a low barrier to hole and electron injection, balanced charge transport for both holes and electrons, and small Delta Epsilon(ST). ( )
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