Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound.
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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DOI：
10.1021/jp061286i
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发表时间：
2006-06
期刊：
影响因子：
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通讯作者：
Guochun Yang;Y. Liao;Z. Su;Hongyu Zhang;Yue Wang
中科院分区：
文献类型：
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作者：
Guochun Yang;Y. Liao;Z. Su;Hongyu Zhang;Yue Wang
采用含时密度泛函理论（TD-DFT）方法系统地计算了1，6-二（2-羟基苯酚）吡啶硼双（4-正丁基苯基）苯胺的吸收光谱和发射光谱.计算结果与实验结果吻合较好。在电荷跳跃模型的框架内研究了电荷输运性质。结果表明，1，6-二（2-羟基苯基）吡啶硼（（dppy）BF）作为电子传输基团，三苯胺作为空穴传输基团，对两种载流子的电荷传输能力既高又接近平衡，是一种高效的单层电致发光器件。该化合物具有较大的二阶极化率值和较高的透明度，有可能成为一种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来源是电荷从三苯胺基团转移到（dppy）BF。
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.