Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study

doi:10.1088/1674-1056/acb75d

中国物理B ›› 2023, Vol. 32 ›› Issue (10): 103301-103301.doi: 10.1088/1674-1056/acb75d

Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study

Qun Zhang(张群), Xiaofei Wang(王晓菲), Zhimin Wu(吴智敏), Xiaofang Li(李小芳), Kai Zhang(张凯), Yuzhi Song(宋玉志), Jianzhong Fan(范建忠), Chuan-Kui Wang(王传奎)^†, and Lili Lin(蔺丽丽)^‡

Shandong Key Laboratory of Medical Physics and Image Processing&Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2022-10-01 修回日期:2023-01-22 接受日期:2023-01-31 出版日期:2023-09-21 发布日期:2023-09-27
通讯作者: Chuan-Kui Wang, Lili Lin E-mail:ckwang@sdnu.edu.cn;linll@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11974216, 11874242, 21933002 and 11904210) and Shandong Provincial Natural Science Foundation, China (Grant No. ZR2019MA056). The authors acknowledge the support of the Taishan Scholar Project of Shandong Province and the project funded by China Postdoctoral Science Foundation (Grant No. 2018M642689).

Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study

Shandong Key Laboratory of Medical Physics and Image Processing&Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2022-10-01 Revised:2023-01-22 Accepted:2023-01-31 Online:2023-09-21 Published:2023-09-27
Contact: Chuan-Kui Wang, Lili Lin E-mail:ckwang@sdnu.edu.cn;linll@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11974216, 11874242, 21933002 and 11904210) and Shandong Provincial Natural Science Foundation, China (Grant No. ZR2019MA056). The authors acknowledge the support of the Taishan Scholar Project of Shandong Province and the project funded by China Postdoctoral Science Foundation (Grant No. 2018M642689).

1. 2023-103301-SI.pdf(1828KB)

摘要/Abstract

摘要： Aggregation-induced thermally activated delayed fluorescence (TADF) phenomena have attracted extensive attention recently. In this paper, several theoretical models including monomer, dimer, and complex are used for the explanation of the luminescent properties of ($R$)-5-(9H-carbazol-9-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindoline-1,3-dione (($R$)-ImNCz), which was recently reported [$Chemical Engineering Journal$ 418 129167 (2021)]. The polarizable continuum model (PCM) and the combined quantum mechanics and molecular mechanics (QM/MM) method are adopted in simulation of the property of the molecule in the gas phase, solvated in acetonitrile and in aggregation states. It is found that large spin--orbit coupling (SOC) constants and a smaller energy gap between the first singlet excited state and the first triplet excited state ($\Delta E_{\rm st}$) in prism-like single crystals (SC$_{\rm p}$-form) are responsible for the TADF of ($R$)-lmNCz, while no TADF is found in block-like single crystals (SC$_{\rm b}$-form) with a larger $\Delta E_{\rm st}$. The multiple ultralong phosphorescence (UOP) peaks in the spectrum are of complex origins, and they are related not only to ImNCz but also to a minor amount of impurities (ImNBd) in the crystal prepared in the laboratory. The dimer has similar phosphorescence emission wavelengths to the ($R$)-lmNCz-SC$_{\rm p}$ monomers. The complex composed of ($R$)-lmNCz and ($R$)-lmNBd contributes to the phosphorescent emission peak at about 600 nm, and the phosphorescent emission peak at about 650 nm is generated by ($R$)-lmNBd. This indicates that the impurity could also contribute to emission in molecular crystals. The present calculations clarify the relationship between the molecular aggregation and the light-emitting properties of the TADF emitters and will therefore be helpful for the design of potentially more useful TADF emitters.

关键词: organic light-emitting diodes, thermally activated delayed fluorescence, ultralong organic phosphorescence, aggregation mode

Abstract: Aggregation-induced thermally activated delayed fluorescence (TADF) phenomena have attracted extensive attention recently. In this paper, several theoretical models including monomer, dimer, and complex are used for the explanation of the luminescent properties of ($R$)-5-(9H-carbazol-9-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindoline-1,3-dione (($R$)-ImNCz), which was recently reported [$Chemical Engineering Journal$ 418 129167 (2021)]. The polarizable continuum model (PCM) and the combined quantum mechanics and molecular mechanics (QM/MM) method are adopted in simulation of the property of the molecule in the gas phase, solvated in acetonitrile and in aggregation states. It is found that large spin--orbit coupling (SOC) constants and a smaller energy gap between the first singlet excited state and the first triplet excited state ($\Delta E_{\rm st}$) in prism-like single crystals (SC$_{\rm p}$-form) are responsible for the TADF of ($R$)-lmNCz, while no TADF is found in block-like single crystals (SC$_{\rm b}$-form) with a larger $\Delta E_{\rm st}$. The multiple ultralong phosphorescence (UOP) peaks in the spectrum are of complex origins, and they are related not only to ImNCz but also to a minor amount of impurities (ImNBd) in the crystal prepared in the laboratory. The dimer has similar phosphorescence emission wavelengths to the ($R$)-lmNCz-SC$_{\rm p}$ monomers. The complex composed of ($R$)-lmNCz and ($R$)-lmNBd contributes to the phosphorescent emission peak at about 600 nm, and the phosphorescent emission peak at about 650 nm is generated by ($R$)-lmNBd. This indicates that the impurity could also contribute to emission in molecular crystals. The present calculations clarify the relationship between the molecular aggregation and the light-emitting properties of the TADF emitters and will therefore be helpful for the design of potentially more useful TADF emitters.

Key words: organic light-emitting diodes, thermally activated delayed fluorescence, ultralong organic phosphorescence, aggregation mode

中图分类号: (Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion))

33.50.-j

33.50.Dq (Fluorescence and phosphorescence spectra) 33.50.Hv (Radiationless transitions, quenching)

Qun Zhang(张群), Xiaofei Wang(王晓菲), Zhimin Wu(吴智敏), Xiaofang Li(李小芳), Kai Zhang(张凯), Yuzhi Song(宋玉志), Jianzhong Fan(范建忠), Chuan-Kui Wang(王传奎), and Lili Lin(蔺丽丽). Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study[J]. 中国物理B, 2023, 32(10): 103301-103301.

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Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study

Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study

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