Thermally activated delayed fluorescence host materials based on triphenylphosphine oxide derivatives
- Authors
- Choi, Dong Ho; Kim, Young Sik
- Issue Date
- 24-May-2019
- Publisher
- TAYLOR & FRANCIS LTD
- Keywords
- density functional theory (DFT); time-dependent density functional theory (TD-DFT); organic light-emitting diode (OLED); thermally activated delayed fluorescence (TADF)
- Citation
- MOLECULAR CRYSTALS AND LIQUID CRYSTALS, v.685, no.1, pp.71 - 77
- Journal Title
- MOLECULAR CRYSTALS AND LIQUID CRYSTALS
- Volume
- 685
- Number
- 1
- Start Page
- 71
- End Page
- 77
- URI
- https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/1557
- DOI
- 10.1080/15421406.2019.1645463
- ISSN
- 1542-1406
- Abstract
- Novel thermally activated delayed fluorescence (TADF) host molecules for blue electrophosphorescence were developed by combining the electron donor acridine derivatives with the electron acceptor triphenylphosphine oxide unit in a single molecule based on density functional theory. We obtained the energies of the first excited singlet (S-1) and triplet (T-1) states of the TADF materials by performing procedures in accordance with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to the ground state using dependence on the charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. Using DFT and TD-DFT calculations, the significant separation between the HOMO and LUMO caused a small difference in energy (?E-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 also showed that these molecules are promising TADF host materials because they demonstrate a low barrier to hole and electron injection, balanced charge transport for both holes and electrons, and small ?E-ST.
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