Theoretical Investigation and Design of Highly Efficient Blue Phosphorescent Iridium(III) Complexes Bearing Fluorinated Aromatic Sulfonyl Groups

Zhang, Wenting; Luo, Yafei; Xu, Yanyan; Li, Wenqian; Shen, Wei

doi:10.1002/cphc.201600945

Cited by 7 publications

(4 citation statements)

References 50 publications

(28 reference statements)

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“…(Ding et al, 2021;Liu et al, 2021;Zhang et al, 2021) Due to OPEN ACCESS EDITED BY the disadvantages of heavy metal complexes such as high toxicity, high price and instability, more and more researchers turn to room-temperature phosphorescence (RTP) materials with low cost, molecular diversity, high energy utilization in excited state and long life. (Zhang et al, 2016;Li et al, 2017;Cai et al, 2019a;Cai et al, 2019b;Luo et al, 2019;Zhao et al, 2019;Zhao et al, 2020) However, achieving efficient room temperature phosphorescent…”

Section: Introductionmentioning

confidence: 99%

“…( Ding et al, 2021 ; Liu et al, 2021 ; Zhang et al, 2021 ) Due to the disadvantages of heavy metal complexes such as high toxicity, high price and instability, more and more researchers turn to room-temperature phosphorescence (RTP) materials with low cost, molecular diversity, high energy utilization in excited state and long life. ( Zhang et al, 2016 ; Li et al, 2017 ; Cai et al, 2019a ; Cai et al, 2019b ; Luo et al, 2019 ; Zhao et al, 2019 ; Zhao et al, 2020 ) However, achieving efficient room temperature phosphorescent emission in pure organic molecules is a huge challenge due to the instability of triplet exciton and the inefficient intersystem crossing (ISC) process caused by weak spin-orbit coupling (SOC). ( Xiong et al, 2018 ; Lin et al, 2020 ; Ma et al, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

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High efficient room temperature phosphorescent materials constructed with methylene molecular configuration

Wang

2022

Front. Chem.

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In this work, we have investigated several pure organic room temperature phosphorescent materials with donor-methylene acceptor configurations with relatively different quantum efficiency. The results show that the introduction of methylene functional group in room temperature phosphorescent materials based on donor-acceptor configuration is more favorable for obtaining higher phosphorescent quantum efficiency in crystal phase environment. More importantly, our calculations reveal the root cause of the excellent quantum efficiency performance after the introduction of methylene groups. The results show that the introduction of methylene can inhibit the structural deformation of molecules during the excited state transition process and give them higher interaction. Moreover, in the donor-acceptor configuration, the heavy atom effect is more favorable to the formation of π-x (X = Br) interaction to accelerate the occurrence of intersystem crossing and achieve a higher intersystem crossing rate. Therefore, the donor-methylene-acceptor molecule is expected to improve the quantum efficiency of room temperature phosphorescence, and the addition of heavy atoms is more conducive to prolong the life of room temperature phosphorescence. This work provides a useful reference for rational design of room temperature phosphorescent materials with high efficiency and long life.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High efficient room temperature phosphorescent materials constructed with methylene molecular configuration

Wang

2022

Front. Chem.

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“…For example, the most popular strategy to obtain blue-emitting phosphorescent Ir complex has been set up by incorporating an electron-withdrawing group (EWG) at the phenyl moiety of ppy ligand, as shown in Scheme . The EWG can stabilize the highest occupied molecular orbital (HOMO), resulting in an increased bandgap of Ir complexes. ,, Several EWGs, such as fluorine (−F), − trifluoromethyl (−CF 3 ), ,,− nitro (−NO 2 ), − cyano (−CN), − and sulfonyl (−SO 2 R) − have been used to induce such blue emissions from Ir(III) complexes.…”

Section: Introductionmentioning

confidence: 99%

Blue Phosphorescence with High Quantum Efficiency Engaging the Trifluoromethylsulfonyl Group to Iridium Phenylpyridine Complexes

Kim

Jang

et al. 2019

Inorg. Chem.

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Incorporation of an electron-withdrawing −SO2CF3 substituent to cyclometalating C^N-phenylpyridine (ppy) ligand resulted in an expected blue-shifted phosphorescence in the corresponding homoleptic Ir(ppySCF 3 ) 3 complex, showing the emission of λem = 464 nm at 300 K. One of its heteroleptic derivatives, modified by a pyrazolyl borate LX ligand, Ir(ppySCF 3 ) 2 (bor), exhibited further blue-shifted phosphorescence of λem = 460 nm at 300 K. Cyclic voltammograms (CVs) and density-functional theory (DFT) calculations supported the efficacy of the electron-withdrawing capability of the SO2CF3 substituent lowering HOMO energy and obtained widened bandgaps and resumed blue emissions for all of the iridium complexes studied. The homoleptic complexes of both substituents, Ir(ppySCF 3 ) 3 and Ir(ppySF) 3 , reached the higher quantum yields (Φ PL) of (0.89 and 0.72), respectively. Similarly, emission quantum yields (Φ PL) of the heteroleptic derivatives were reported to be (0.75, 0.83, and 0.87) for Ir(ppySCF 3 ) 2 (acac), Ir(ppySCF 3 ) 2 (bor), and Ir(ppySCF 3 ) 2 (pic), respectively. Emission kinetics support the enhanced quantum efficiency when k r and k nr values are compared between Ir(ppySCF 3 ) 3 and Ir(ppySF) 3 , and both values favorably contribute to attaining a higher quantum efficiency for Ir(ppySCF 3 ) 3 . Among solution-processed multilayered devices having an ITO/PEDOT:PSS/TCTA:Ir dopant (10:1, w/w)/TmPyPB/Liq/Al structure, a heteroleptic dopant, Ir(ppySCF 3 ) 2 (bor), exhibited better device performance, reporting an external quantum efficiency (EQE) of 1.14%, current efficiency (CE) of 2.31 cd A–1, and power efficiency (PE) of 1.21 lm W–1, together with blue chromaticity of CIEx,y = (0.16, 0.32).

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“…In contrast to the vast number of experimental studies, theoretical investigations on the blue PhMCs mainly focus on the photophysical properties intended to elucidate the excited-state relaxation mechanisms. − In this work, we performed quantum-chemical calculations on those three platinum complexes toward a better understanding of the excited-state behaviors and thus acquiring knowledge on how to improve their luminescence efficiency. The electronic structures and intrinsic radiative and nonradiative decay processes were investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.…”

Section: Introductionmentioning

confidence: 99%

Quantum-Chemical Insights into the Phosphorescence Efficiencies of Blue-Emitting Platinum Complexes with Phenylene-Bridged Pincer Ligands

Song

Jia

et al. 2018

Inorg. Chem.

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Blue phosphorescent platinum complexes with phenylene-bridged pincer ligands, [Pt(dmib)Cl] [1; dmib = m-bis(methylimidazolyl)benzene], [Pt(mizb)Cl] [2; mizb = bis(N-methylimidazolium)benzene], and [Pt(dpzb)Cl] [3; dpzb = m-bis( 3,5-dimethylpyrazolyl)benzene], have been investigated theoretically to rationalize the marked differences of their phosphorescence efficiencies. On the basis of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, the geometrical and electronic structures, absorption and emission properties, and radiative and nonradiative processes are analyzed in detail. The emission from the emissive lowest triplet state (T 1 ) originates from a mixture of metal-to-ligand charge-transfer ( 3 MLCT) and intraligand charge-transfer ( 3 ILCT) states. The calculated radiative decay rate constants of T 1 of the complexes are comparable and in the same order of magnitude with the experimental measurements. Therefore, the potential energy profiles for the deactivation processes from T 1 via temperature-independent and -dependent pathways are explored to reveal the effect of nonradiative decay on phosphorescence. The calculated results indicate that the very weak emission of 3 could be ascribed to the deactivation process via the metal-centered ( 3 MC) state, which can be readily accessible via a spontaneous process from the T 1 state. This work provides more in-depth insight into the nature of the emissive excited state, shielding light on a better understanding of the excited-state behavior of phosphorescent platinum complexes.

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Theoretical Investigation and Design of Highly Efficient Blue Phosphorescent Iridium(III) Complexes Bearing Fluorinated Aromatic Sulfonyl Groups

Cited by 7 publications

References 50 publications

High efficient room temperature phosphorescent materials constructed with methylene molecular configuration

High efficient room temperature phosphorescent materials constructed with methylene molecular configuration

Blue Phosphorescence with High Quantum Efficiency Engaging the Trifluoromethylsulfonyl Group to Iridium Phenylpyridine Complexes

Quantum-Chemical Insights into the Phosphorescence Efficiencies of Blue-Emitting Platinum Complexes with Phenylene-Bridged Pincer Ligands

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