| ATOMIC AND MOLECULAR PHYSICS |
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Electronic Structures and Spectroscopic Properties of a Novel Iridium (III) Complex with an Ancillary Ligand 2-(4-Trifluoromethyl -2-Hydroxylphenyl)Benzothiazole |
| LEI Li-Ping1, HAO Yu-Ying1,2**, FAN Wen-Hao1, XU Bing-She2
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1Department of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024
2Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024
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| Cite this article: |
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LEI Li-Ping, HAO Yu-Ying, FAN Wen-Hao et al 2011 Chin. Phys. Lett. 28 063101 |
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Abstract Iridium (III) complexes with 2−phenylpyridine (ppy) have been demonstrated as a type of promising phosphorescence dopant in emitting layers of organic light emitting diodes (OLEDs). In most iridium (III) complexes, there exist the strong spin−orbit coupling between π−orbitals of cyclometalated ligands and 5d orbitals of the centric iridium. We study a novel iridium (III) complex (ppy)2Ir(4−TfmBTZ) with ppy as cyclometalated ligands and 2-(4-trifluoromethyl-2-hydroxylphenyl)benzothiazole (4-TfmBTZ) as an ancillary ligand using the Gaussian 03 program. The geometries, electronic structures and spectroscopic properties of this iridium (III) complex are investigated by density functional theory (DFT) and time−dependent density functional theory (TD-DFT). The results show that the spin-orbit coupling occurs not only between ppy and iridium atom but also between 4-TfmBTZ and iridium atom in this complex. The highest occupied molecular orbital is dominantly localized on the Ir atom and 4-TfmBTZ ligand, while the lowest unoccupied molecular orbital on 4-TfmBTZ ligand. The triplet lowest-lying transition is attributed to the Ir-to-4-TfmBTZ charge-transfer (3MLCT) transition while the sub−low-lying transitions are assigned to the 3MLCT transitions of Ir(ppy)2. The nature of the lowest unoccupied orbital changes from ppy−localized to 4-TfmBTZ-localized and reveals that phosphorescent color of Ir(III) complex can be controlled by the ancillary ligand and substituent.
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| Keywords:
31.10.+Z
31.15.EW
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Received: 24 September 2010
Published: 29 May 2011
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| PACS: |
31.10.+z
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(Theory of electronic structure, electronic transitions, and chemical binding)
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31.15.EW
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