کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1229707 | 1495234 | 2015 | 7 صفحه PDF | دانلود رایگان |
• A series of Ir (III) complexes were investigated by DFT and TD-DFT method.
• The Ir complexes appeared here have an advantage of low efficiency roll-off property.
• The materials appeared here are practical for OLED industrialization.
A series of heteroleptic cyclometalated Ir (III) complexes for OLEDs application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, electronic structures, and the lowest-lying singlet absorptions and triplet emissions of (piq)2Ir(acac) (labeled 1) and theoretically designed models (piq)2Ir(dpis) (labeled 2), (4Fpiq)2Ir(dpis) (labeled 3), (4F5M-piq)2Ir(dpis) (labeled 4), (4,5-2F-piq)2Ir(dpis) (labeled 5) and (5-F-piq)2Ir(dpis) (labeled 6) were investigated with density functional theory (DFT)-based approaches, where, piq = 1-phenylisoquinolato, acac = acetylacetonate and dpis = diphenylimidodisilicate. Their structures in the ground and excited states have been optimized at the DFT/B3LYP/LANL2DZ and TDDFT/B3LYP/LANL2DZ levels, and the lowest absorptions and emissions were evaluated at B3LYP and M062X level of theory, respectively. Furthermore, the energy-transfer mechanism of these complexes also be analyzed here, and the result shown that the complexes 1–6 are having the low efficiency roll-off property. Except that, the oscillator strength analyze shown that the complexes 2–6, which were designed by theory, are suitable for OLED since their high oscillator strength property.
Figure optionsDownload as PowerPoint slide
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 134, 5 January 2015, Pages 406–412