Dynamics of Excited States for Fluorescent Emitters with Hybridized Local and Charge-Transfer Excited State in Solid Phase: A QM/MM Study
Dynamics of Excited States for Fluorescent Emitters with Hybridized Local and Charge-Transfer Excited State in Solid Phase: A QM/MM Study
复制标题
固相混合局部和电荷转移激发态荧光发射体的激发态动力学：QM/MM 研究
DOI：
10.1021/acs.jpca.6b09852
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发表时间：
2016-12-01
影响因子：
2.9
通讯作者：
Wang, Chuan-Kui
中科院分区：
文献类型：
--
作者：
Fan, Jianzhong;Cai, Lei;Wang, Chuan-Kui
基于杂化局域和电荷转移(HLCT)激发态的高效有机电致发光二极管(OLED)近年来引起了人们的极大关注。用量子力学/分子力学混合方法研究了考虑分子相互作用的荧光分子激发态动力学。结果表明，在固态下，第一单重态激发态(S1)与基态(SO)之间的内转换速率(K-IC)小于荧光速率(K-r)，而在气相中，K-IC远大于K-r。通过对黄里斯(HR)因子和重组能(Lambda)的分析，我们发现固体中的这两个参数比气相中的要小得多，这是由于低频区的振动模被抑制(
The highly efficient organic light-emitting diodes (OLEDS) based on fluorescent emitters with hybridized local and charge-transfer (HLCT) excited state have attracted great attention recently. The excited-state dynamics of the fluorescent molecule with consideration of molecular interaction are studied using the hybrid quantum mechanics/molecular mechanics method. The results show that, in solid state, the internal conversion rate (K-IC) between the first singlet excited state (S1) and the ground state (SO) is smaller than the fluorescent rate (K-r), while in gas phase K-IC is much larger than K-r. By analyzing the Huang-Rhys (HR) factor and reorganization energy (lambda), we find that these two parameters in solid state are much smaller than those in gas phase due to the suppression of the vibration modes in low-frequency regions (