Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters

The geometries, electronic structures, photophysical properties and spin-orbit coupling (SOC) effects in the radiative process for the recently synthesized complexes (Bppy)Pt(acac) (1) and (BNppy)Pt(acac) (2) as well as the designed complexes 3-6 were investigated by DFT and TD-DFT calculations, to...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (4), p.2438-2446
Main Authors: Wu, Yong, Shan, Guo-Gang, Li, Hai-Bin, Wu, Shui-Xing, Ren, Xin-Yao, Geng, Yun, Su, Zhong-Min
Format: Article
Language:English
Subjects:
Acceptors (electronic)
Balancing
Computing time
Electronics
Emitters
Ligands
Phosphorescence
Servers
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Summary:The geometries, electronic structures, photophysical properties and spin-orbit coupling (SOC) effects in the radiative process for the recently synthesized complexes (Bppy)Pt(acac) (1) and (BNppy)Pt(acac) (2) as well as the designed complexes 3-6 were investigated by DFT and TD-DFT calculations, to reveal the influences of the functional ligands on charge injection ability and phosphorescence efficiency of emitters. It is found that compared with electron acceptor complex 1, complexes 2-6 have lower ionization potentials and comparable high electronic affinities, which are suited for bipolar luminescent materials. The results also demonstrated that Bppy complexes 1, 5 and 6 have more (3)MLCT compositions in T1 emitting states compared with BNppy complexes 2-4, which results in strong SOC and fast kr. Thus, the phosphorescence efficiency of 1 is higher than that of 2. In addition, 5 and 6 have the balanced charge transport and better hole injection ability when the hole-transporting ligand is incorporated to 1. Therefore, 5 and 6 can server as promising candidates for efficient multifunctional phosphorescent OLED emitters owing to their ambipolar characters, balanced charge carrier injection/transport features and high phosphorescence quantum efficiency.
ISSN:1463-9076
1463-9084
DOI:10.1039/c4cp04919e