Hybridization and de-hybridization between the locally-excited (LE) state and the charge-transfer (CT) state: a combined experimental and theoretical study
Hybridization and de-hybridization between the locally-excited (LE) state and the charge-transfer (CT) state: a combined experimental and theoretical study
复制标题
局部激发（LE）态和电荷转移（CT）态之间的杂化和去杂化：实验和理论相结合的研究
DOI：
10.1039/c6cp02778d
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发表时间：
2016-01-01
影响因子：
3.3
通讯作者：
Ma, Yuguang
中科院分区：
文献类型：
--
作者：
Gao, Yu;Zhang, Shitong;Ma, Yuguang
激发态特性对有机发光二极管（OLED）材料的光致发光（PL）和电致发光（EL）性能起着关键作用。随着溶剂极性的增加，在一系列三苯胺（TPA）-菲并咪唑（PI）衍生物中观察到溶剂变色效应，伴随着发射光谱中激发态特征从局部激发（LE）态到电荷转移（CT）态的转变。使用时间依赖性密度泛函理论（TD-DFT）系统地研究了这些供体-受体系统中的激发态特性。 LE 和 CT 状态之间的杂交和去杂交过程分别通过沿水平和垂直方向增加苯基数量来解决。我们为新一代、低成本和高效荧光OLED材料的供体-受体系统中的激发态特征和成分的精细调节提供了新颖的见解。
Excited state properties play a key role in the photoluminescence (PL) and electroluminescence (EL) performance of organic light-emitting diode (OLED) materials. The solvatochromic effects were observed in a series of triphenylamine (TPA)-phenanthroimidazole (PI) derivatives with the increase of solvent polarity, accompanied by the transformation of an excited state character from the locally-excited (LE) state to the charge-transfer (CT) state in the emission spectra. The excited state properties were systematically investigated in these donor-acceptor systems using time-dependent density functional theory (TD-DFT). The hybridization and de-hybridization processes between LE and CT states were resolved with an increasing number of phenyls along horizontal and vertical directions, respectively. We provide a novel insight into the fine modulation of the excited-state characters and compositions in the donor-acceptor system for the new-generation, low-cost and high-efficiency fluorescent OLED materials.