| 三嗪基热活化延迟荧光发射体的第一性原理研究 |
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| 引用本文： | 范建忠,邱帅,蔺丽丽,王传奎.三嗪基热活化延迟荧光发射体的第一性原理研究[J].化学物理学报,2016,29(3):291-296. |
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| 作者姓名： | 范建忠 邱帅 蔺丽丽 王传奎 |
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| 作者单位： | 山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014,山东师范大学物理与电子科学学院, 济南 250014 |
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| 基金项目： | This work is supported by the National Natural Science Foundation of China (No.11374195 and No.21403133), Taishan Scholar Project of Shandong Province and the Scientific Research Foundation of Shandong Normal University, and the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province (No.BS2014CL001), and the General Financial Grant from the China Postdoctoral Science Foundation (No.2014M560571). Great thanks to Professor Yi Luo at USTC for his helpful suggestion and discussion in the detail calculation. |
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| 摘 要： | Three kinds of triazine based organic molecules designed for thermally activated delayed fluorescence (TADF) emitters are investigated by first-principles calculations. An optimal Hartree-Fork (HF) method is adopted for the calculation of energy gap between the first singlet state (S1) and the first triplet state (T1). The natural transition orbital, the electronhole (e-h) distribution and the e-h overlap diagram indicate that the S1 states for the three systems include both charge-transfer and some localized excitation component. Further quantitative analysis of the excitation property is performed by introducing the index Δr and the integral of e-h overlap S. It is found that symmetric geometry is a necessary condition for TADF emitters, which can provide more delocalized transition orbitals and consequently a small S1-T1 energy gap. Artful inserting aromatic groups between donors and acceptors can significantly enhance the oscillator strength. Finally, the energy state structures calculated with the optimal HF method is presented, which can provide basis for the study of the dynamics of excited states.
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| 关 键 词： | 第一性原理 热活化延迟荧光 电荷转移态 |
| 收稿时间： | 2015/8/26 0:00:00 |
| 修稿时间： | 2015/12/4 0:00:00 |
First-Principles Investigation on Triazine Based Thermally Activated Delayed Fluorescence Emitters |
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| Jian-zhong Fan,Shuai Qiu,Li-li Lin and Chuan-kui Wang.First-Principles Investigation on Triazine Based Thermally Activated Delayed Fluorescence Emitters[J].Chinese Journal of Chemical Physics,2016,29(3):291-296. |
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| Authors: | Jian-zhong Fan Shuai Qiu Li-li Lin and Chuan-kui Wang |
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| Institution: | School of Physics and Electronic, Shandong Normal University, Jinan 250014, China,School of Physics and Electronic, Shandong Normal University, Jinan 250014, China,School of Physics and Electronic, Shandong Normal University, Jinan 250014, China and School of Physics and Electronic, Shandong Normal University, Jinan 250014, China |
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| Abstract: | |
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| Keywords: | First-principles Thermally activated delayed fluorescence Charge-transfer states |
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