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Abstract
The geometrical structures and photophysical properties of Ir(4,6-dFppy)2(pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N∧O) ligand were fully investigated by density functional theory and time-dependent density functional theory. The simulated electronic structure, as well as absorption and emission spectra of FIrpic are in good agreement with the experimental observations. The introduction of dimethylamine at the N∧O ligand at different positions is beneficial to extend the π-electron delocalization, increase HOMO energy levels, and hence improve the hole injection and transfer ability compared with those of FIrpic. Furthermore, o-FIr, m-FIr, and p-FIr have large absorption intensity and participation of metal-to-ligand charge transfer (MLCT) contribution in the main absorption spectra, which would be useful to improve the intersystem crossing (ISC) from the singlet to triplet excited state. More importantly, the high quantum yield of o-FIr (which is explained based on the detailed analysis of triplet energy, ET1), participation of 3MLCT contribution in the phosphorescent spectra, and energy difference between 3MLCT and triplet metal centered (3MC) d-d excited state compared with m-FIr and p-FIr indicate that o-FIr is expected to be an excellent blue phosphorescence emitter with high efficiency.
Highlights
Phosphorescent transition metal materials such as Re(I), Ru(II), and Ir(III) complexes are of great interest [1,2,3,4], because these materials have been extensively investigated for optoelectronic and microelectronic applications, such as dye-sensitized solar cells (DSSCs) and organic light-emitting diodes (OLEDs) [5,6,7]
Owing to the introduction of the strong electron withdrawing perfluoro carbonyl group on (C∧N) ligands of FIrpic, the newly designed Ir complexes displayed deepest blue emissions and considerably high external quantum efficiencies (EQEs) [19]
The geometrical and electronic structures, absorption and emission spectra, as well as phosphorescence efficiencies for a series of dimethylamine-substituted iridium(III) complexes FIrpic have been investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods
Summary
Phosphorescent transition metal materials such as Re(I), Ru(II), and Ir(III) complexes are of great interest [1,2,3,4], because these materials have been extensively investigated for optoelectronic and microelectronic applications, such as dye-sensitized solar cells (DSSCs) and organic light-emitting diodes (OLEDs) [5,6,7] Among these emitters, Ir(4,6-dFppy) (pic) (FIrpic) is one of the most well-known blue phosphorescent emitters, which is widely used as a dopant in the electroluminescent layers of OLEDs [8,9,10]. Owing to the introduction of the strong electron withdrawing perfluoro carbonyl group on (C∧N) ligands of FIrpic, the newly designed Ir complexes displayed deepest blue emissions and considerably high external quantum efficiencies (EQEs) [19].
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