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

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

Abstract

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.

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

Received: 02 July 2017
Revised: 23 August 2017
Accepted manuscript online:

PACS:

85.60.Bt

(Optoelectronic device characterization, design, and modeling)

Fund:

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).

Corresponding Authors: Lili Lin, Chuan-Kui Wang
E-mail: linll@sdnu.edu.cn;ckwang@sdnu.edu.cn

Cite this article:

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 2017 Chin. Phys. B 26 118503

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

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