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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound
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Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound

机译：1,6-双（2-羟基苯酚）吡啶硼双（4-正丁基苯基）亚苯基胺化合物的光物理和电荷传输性质的理论研究

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摘要

The absorption and emission spectra of 1,6-bis(2-hydroxyphenol) pyridylboron bis(4-n-butylphenyl) phenyleneamine were systematically calculated by time-dependent density functional theory (TD-DFT) level. These results are in good agreement with experiment ones. The charge transport properties were investigated within the framework of the charge hopping model. The results show that 1,6-bis(2-hydroxyphenyl) pyridineboron ((dppy) BF) functions as a electron transport group and triphenylamine as a hole transport group; the charge transport ability for the two types of carriers is not only high but also nearly balanced, which explains why it is an efficient single-layer electroluminescent device. On the basis of the large second-order polarizability value and high transparency, this compound has the possibility to be an excellent second-order nonlinear optical material. The main origin of this large second-order nonlinear optical response is charge transfer from the triphenylamine group to (dppy) BF.
机译：通过时变密度泛函理论（TD-DFT）水平系统地计算了1,6-双（2-羟基苯酚）吡啶基硼双（4-正丁基苯基）亚苯基胺的吸收和发射光谱。这些结果与实验结果吻合良好。在电荷跳跃模型的框架内研究了电荷传输性质。结果表明，1,6-双（2-羟苯基）吡啶硼（（dppy）BF）充当电子传输基团，三苯胺充当空穴传输基团;两种载流子的电荷传输能力不仅很高，而且接近平衡，这解释了为什么它是一种高效的单层电致发光器件。基于大的二阶极化率值和高透明性，该化合物有可能成为优良的二阶非线性光学材料。这种大的二阶非线性光学响应的​​主要起源是电荷从三苯胺基转移到（dppy）BF。

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