Publication Date:
2013-07-24
Description:
A series of heteroleptic cyclometalated Ir(III) complexes for organic light-emitting diodes (OLEDs) application have been investigated theoretically to explore their electronic structures and spectroscopic properties. The geometries, the electronic structures, the lowest-lying singlet absorptions and triplet emissions of Ir(dfppy) 2 (tpip), Ir(tfmppy) 2 (tpip), and theoretically designed models of Ir(ppy) 2 (tpip) were investigated with the density functional theory (DFT)-based approaches, where ppy = 2-phenylpyridine , dfppy = 4,6-difluorophenylpyridine , tfmppy = 4-trifluoromethylphenylpyridine , and tpip = tetraphenylimidodiphosphinate. Their structures in the ground and their excited states have been optimized at the DFT/Becke 3-parameter Lee Yang Parr (B3LYP)/Los Alamos National Laboratory 2-double-z (LANL2DZ) and time-dependent DFT/B3LYP/LANL2DZ levels, and the lowest absorptions and emissions were evaluated at B3LYP and M062X level of theory, respectively. Furthermore, the energy transfer mechanism together with the advantage of low efficiency roll-off for these complexes also can be analyzed here. Copyright © 2013 John Wiley & Sons, Ltd. The series of heteroleptic cyclometalated Ir(III) complexes with tetraphenylimidodiphosphinate ligands for OLEDs application, which were investigated by time-dependent DFT, are the new blue phosphors. These complexes show an advantage of low efficiency roll-off, this means that they are very suited for OLEDs lighting and display equipments.
Print ISSN:
0894-3230
Electronic ISSN:
1099-1395
Topics:
Chemistry and Pharmacology
,
Physics
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