First-Principles Investigation on Triazine Based Thermally Activated Delayed Fluorescence Emitters
First-Principles Investigation on Triazine Based Thermally Activated Delayed Fluorescence Emitters
复制标题
三嗪基热激活延迟荧光发射体的第一性原理研究
DOI：
10.1063/1674-0068/29/cjcp1508181
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发表时间：
2016-07
影响因子：
1
通讯作者：
Chuan-kui Wang
中科院分区：
文献类型：
--
作者：
Jianzhong Fan;Shuai Qiu;Lili Lin;Chuan-kui Wang
采用第一性原理计算方法研究了三种三嗪基有机分子的热激活延迟荧光（TADF）发光特性。采用优化的Hartree-Fork（HF）方法计算第一单重态（S1）和第一三重态（T1）之间的能隙。自然跃迁轨道、电子-空穴（e-h）分布和e-h重叠图表明，三个体系的S1态既有电荷转移，又有定域激发分量。通过引入指数Δr和e-h重叠积分S，对激发特性作了进一步的定量分析。结果表明，对称的几何结构是TADF发射体的必要条件，它可以提供更多的离域跃迁轨道，从而提供较小的S1-T1能隙。在给体和受体之间巧妙地插入芳香基团可以显著地增强振子强度。最后，用该方法计算了能态结构。
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 electron-hole (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 o...
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影响因子：
4.9
作者：
Taneda, Masatsugu;Shizu, Katsuyuki;Adachi, Chihaya
通讯作者：
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影响因子：
4
作者：
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通讯作者：
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影响因子：
1
作者：
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通讯作者：
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影响因子：
64.8
作者：
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通讯作者：
Leo, Karl
影响因子：
64.8
作者：
Uoyama, Hiroki;Goushi, Kenichi;Adachi, Chihaya
通讯作者：
Adachi, Chihaya