title: Theoretical study on photophysical and charge transport properties of 1,6-bis(2-hydroxyphenol)pyridylboron bis(4-n-butylphenyl)phenyleneamine compound.
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. 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.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, P.R. China.
authors.forename: Guochun
authors.initials: G
authors.lastname: Yang
authors.forename: Yi
authors.initials: Y
authors.lastname: Liao
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su
authors.forename: Hongyu
authors.initials: H
authors.lastname: Zhang
authors.forename: Yue
authors.initials: Y
authors.lastname: Wang