Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor

doi:10.1088/1674-1056/26/11/118503

中国物理B ›› 2017, Vol. 26 ›› Issue (11): 118503-118503.doi: 10.1088/1674-1056/26/11/118503

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor

Lei Cai(蔡磊), Jianzhong Fan(范建忠), Xiangpeng Kong(孔祥朋), Lili Lin(蔺丽丽), Chuan-Kui Wang(王传奎)

Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China

收稿日期:2017-07-02 修回日期:2017-08-23 出版日期:2017-11-05 发布日期:2017-11-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374195 and 21403133), Taishan Scholar Project of Shandong Normal University, China, the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province, China (Grant No. BS2014cl001), and the China Postdoctoral Science Foundation (Grant No. 2014M560571).

Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor

Lei Cai(蔡磊), Jianzhong Fan(范建忠), Xiangpeng Kong(孔祥朋), Lili Lin(蔺丽丽), Chuan-Kui Wang(王传奎)

Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China

Received:2017-07-02 Revised:2017-08-23 Online:2017-11-05 Published:2017-11-05
Contact: Lili Lin, Chuan-Kui Wang E-mail:linll@sdnu.edu.cn;ckwang@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374195 and 21403133), Taishan Scholar Project of Shandong Normal University, China, the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province, China (Grant No. BS2014cl001), and the China Postdoctoral Science Foundation (Grant No. 2014M560571).

摘要/Abstract

摘要：

Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence (TADF) molecule (3, 5-bis(3,6-di-tert-butyl-9H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methanone (DTCBPY) is theoretically studied by using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Four conformations (named as A, B, C, and D) of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios (44% and 52%) can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules.

关键词: thermally activated delayed fluorescence, intramolecular π-π interaction, Huang-Rhys factor and reorganization energy, aggregation induced enhanced emission

Abstract:

Key words: thermally activated delayed fluorescence, intramolecular π-π interaction, Huang-Rhys factor and reorganization energy, aggregation induced enhanced emission

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

85.60.Bt

蔡磊, 范建忠, 孔祥朋, 蔺丽丽, 王传奎. Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor[J]. 中国物理B, 2017, 26(11): 118503-118503.

Lei Cai(蔡磊), Jianzhong Fan(范建忠), Xiangpeng Kong(孔祥朋), Lili Lin(蔺丽丽), Chuan-Kui Wang(王传奎). Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor[J]. Chin. Phys. B, 2017, 26(11): 118503-118503.

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Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor

Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor

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