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Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution

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Abstract

A series of X-shaped thermally activated delayed fluorescence (TADF) emitters are systematically studied by first-principles calculations. Effects of the cyano group adding to the acceptor unit and the hydroxyl group adding to the donor part on the optical and electrical properties are analyzed. It is found that both kinds of groups can efficiently increase the emission wavelength to realize full-color emission. Although they play different roles in modulating the energy level of frontier orbitals, the S-T energy gap, the reorganization energy and transfer integral for different molecules, they can efficiently increase the charge transfer rate and reduce the difference of electron transfer rate and hole transfer rate. These results indicate that these designed strategies are efficient to achieve balanced charge transfer rates and modulate emission colors. By analyzing the energy matching between the TADF emitters and three kinds of hosts, the emission spectra of the 3,5-bis(N-carbazolyl)benzene (mcp) and the absorption spectra of most TADF emitters have a large overlap, which provides helpful information in application of these TADF molecules.

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Acknowledgments

This work is supported by the National Natural Science Foundation of China (Grant Nos. 11374195 and 21403133). Thanks to the Taishan Scholar Project of Shandong Province and the Scientific Research Foundation of Shandong Normal University. Thanks to the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province (Grant No. BS2014CL001) and the General Financial Grant from the China Postdoctoral Science Foundation (Grant No. 2014 M560571). Great thanks to Professor Yi Luo and Qisheng Zhang for their helpful suggestion and discussion in the detail calculation.

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  1. Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, 250014, Jinan, China

    Jianzhong Fan, Xin Wang, Lili Lin & Chuankui Wang

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  1. Jianzhong Fan
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  2. Xin Wang
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  3. Lili Lin
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  4. Chuankui Wang
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Correspondence to Lili Lin or Chuankui Wang.

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Fan, J., Wang, X., Lin, L. et al. Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution. J Mol Model 22, 173 (2016). https://doi.org/10.1007/s00894-016-3047-4

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  • DOI: https://doi.org/10.1007/s00894-016-3047-4

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