Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study

doi:10.1088/1674-1056/aba2d9

中国物理B ›› 2020, Vol. 29 ›› Issue (8): 88504-088504.doi: 10.1088/1674-1056/aba2d9

• SPECIAL TOPIC—Ultracold atom and its application in precision measurement • 上一篇下一篇

Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study

Jie Liu(刘杰), Jianzhong Fan(范建忠), Kai Zhang(张凯), Yuchen Zhang(张雨辰), Chuan-Kui Wang(王传奎), Lili Lin(蔺丽丽)

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:2020-05-02 修回日期:2020-06-23 出版日期:2020-08-05 发布日期:2020-08-05
通讯作者: Chuan-Kui Wang, Chuan-Kui Wang 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. 11874242, 11974216, and 11904210), Shandong Provincial Natural Science Foundation, China (Grant No. ZR2019MA056), Taishan Scholar Project of Shandong Province, China, and the China Postdoctoral Science Foundation (Grant No. 2018M642689).

Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study

Jie Liu(刘杰), Jianzhong Fan(范建忠), Kai Zhang(张凯), Yuchen Zhang(张雨辰), Chuan-Kui Wang(王传奎), Lili Lin(蔺丽丽)

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:2020-05-02 Revised:2020-06-23 Online:2020-08-05 Published:2020-08-05
Contact: Chuan-Kui Wang, Chuan-Kui Wang E-mail:ckwang@sdnu.edu.cn;linll@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874242, 11974216, and 11904210), Shandong Provincial Natural Science Foundation, China (Grant No. ZR2019MA056), Taishan Scholar Project of Shandong Province, China, and the China Postdoctoral Science Foundation (Grant No. 2018M642689).

摘要/Abstract

摘要： To enhance the potential application of thermally activated delayed fluorescence (TADF) molecular materials, new functions are gradually cooperated to the TADF molecules. Aggregation induced emission can effectively solve the fluorescence quenching problem for TADF molecules in solid phase, thus aggregation-induced delayed fluorescence (AIDF) molecules were recently focused. Nevertheless, their luminescent mechanisms are not clear enough. In this work, excited state properties of an AIDF molecule DMF-BP-DMAC[reported in Chemistry-An Asian Journal 14 828 (2019)] are theoretically studied in tetrahydrofuran (THF) and solid phase. For consideration of surrounding environment, the polarizable continuum method (PCM) and the combined quantum mechanics and molecular mechanics (QM/MM) method were applied for solvent and solid phase, respectively. Due to the increase of the transition dipole moment and decrease of the energy difference between the first single excited state (S₁) and the ground state (S₀), the radiative rate is increased by about 2 orders of magnitude in solid phase. The energy dissipation of the non-radiative process from S₁ to S₀ is mainly contributed by low-frequency vibrational modes in solvent, and they can be effectively suppressed in aggregation, which may lead to a slow non-radiation process in solid phase. Both factors would induce enhanced luminescence efficiency of DMF-BP-DMAC in solid phase. Meanwhile, the small energy gap between S₁ and triplet excited states results in high reverse intersystem crossing (RISC) rates in both solvent and solid phase. Therefore, TADF is confirmed in both phases. Aggregation significantly influences both the ISC and RISC processes and more RISC channels are involved in solid state. The enhanced delayed fluorescence should be induced by both the enhanced fluorescent efficiency and ISC efficiency. Our calculation provides a reasonable explanation for experimental measurements and helps one to better understand the luminescence mechanism of AIDF molecules.

关键词: thermally activated delayed fluorescence, aggregation-induced delayed fluorescence, the combined quantum mechanics and molecular mechanics method

Abstract: To enhance the potential application of thermally activated delayed fluorescence (TADF) molecular materials, new functions are gradually cooperated to the TADF molecules. Aggregation induced emission can effectively solve the fluorescence quenching problem for TADF molecules in solid phase, thus aggregation-induced delayed fluorescence (AIDF) molecules were recently focused. Nevertheless, their luminescent mechanisms are not clear enough. In this work, excited state properties of an AIDF molecule DMF-BP-DMAC[reported in Chemistry-An Asian Journal 14 828 (2019)] are theoretically studied in tetrahydrofuran (THF) and solid phase. For consideration of surrounding environment, the polarizable continuum method (PCM) and the combined quantum mechanics and molecular mechanics (QM/MM) method were applied for solvent and solid phase, respectively. Due to the increase of the transition dipole moment and decrease of the energy difference between the first single excited state (S₁) and the ground state (S₀), the radiative rate is increased by about 2 orders of magnitude in solid phase. The energy dissipation of the non-radiative process from S₁ to S₀ is mainly contributed by low-frequency vibrational modes in solvent, and they can be effectively suppressed in aggregation, which may lead to a slow non-radiation process in solid phase. Both factors would induce enhanced luminescence efficiency of DMF-BP-DMAC in solid phase. Meanwhile, the small energy gap between S₁ and triplet excited states results in high reverse intersystem crossing (RISC) rates in both solvent and solid phase. Therefore, TADF is confirmed in both phases. Aggregation significantly influences both the ISC and RISC processes and more RISC channels are involved in solid state. The enhanced delayed fluorescence should be induced by both the enhanced fluorescent efficiency and ISC efficiency. Our calculation provides a reasonable explanation for experimental measurements and helps one to better understand the luminescence mechanism of AIDF molecules.

Key words: thermally activated delayed fluorescence, aggregation-induced delayed fluorescence, the combined quantum mechanics and molecular mechanics method

中图分类号: (Optoelectronic device characterization, design, and modeling)

85.60.Bt

刘杰, 范建忠, 张凯, 张雨辰, 王传奎, 蔺丽丽. Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study[J]. 中国物理B, 2020, 29(8): 88504-088504.

Jie Liu(刘杰), Jianzhong Fan(范建忠), Kai Zhang(张凯), Yuchen Zhang(张雨辰), Chuan-Kui Wang(王传奎), Lili Lin(蔺丽丽). Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study[J]. Chin. Phys. B, 2020, 29(8): 88504-088504.

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Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study

Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study

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