期刊
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
卷 -, 期 16, 页码 2517-2524出版社
WILEY-BLACKWELL
DOI: 10.1002/ejic.201100084
关键词
Iridium; Fluorine; Organic light-emitting diodes; Phosphorescence; Density functional calculations
资金
- Swedish Infrastructure Committee (SNIC) [SNIC 022/09-25]
Time-dependent density functional theory (TD-DFT) with linear and quadratic response approaches was applied to calculate absorption and luminescence spectra of a number of facial and meridional iridium complexes with fluorine-substituted phenylpyridine (F(n)ppy) ligands. The absorption and luminescence spectra were studied to simulate the photophysical properties of electroluminescent devices fabricated on the basis of these iridium complexes used to increase spin-orbit coupling and the triplet-state blue emission of the corresponding organic light-emitting diodes (OLEDs). By using the quadratic response technique, the phosphorescence radiative rate constant and lifetime of the studied iridium complexes were calculated through spin-orbit coupling perturbation and compared with the measured data in experiments. A satisfactory agreement between these data permits us to guide improvements in the design of phosphorescence-based OLEDs by predicting the structure-property relationships through quantum chemical calculations.
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