| Abstract
| - 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. Theseresults are in good agreement with experiment ones. The charge transport properties were investigated withinthe 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 chargetransport ability for the two types of carriers is not only high but also nearly balanced, which explains whyit is an efficient single-layer electroluminescent device. On the basis of the large second-order polarizabilityvalue and high transparency, this compound has the possibility to be an excellent second-order nonlinearoptical material. The main origin of this large second-order nonlinear optical response is charge transfer fromthe triphenylamine group to (dppy)BF.
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