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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Properties of Anthracene Derivatives for Blue Light Emitting Electroluminescent Layers in Organic Light Emitting Diodes:A Density Functional Theory Study
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Electronic Properties of Anthracene Derivatives for Blue Light Emitting Electroluminescent Layers in Organic Light Emitting Diodes:A Density Functional Theory Study

机译：有机发光二极管中蓝色发光电致发光层蒽衍生物的电子性质：密度泛函理论研究

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摘要

Molecular level parameters are investigated computationally to understand the factors that are responsible for the higher efficiency in derivatives of 9,10-bis(1-naphthyl)anthracene(alpha-ADN),9,10-bis(2-naphthyl)anthracene(beta-ADN),their tetramethyl derivatives(alpha,beta-TMADN)and the t-Bu derivative(beta-TBADN)as blue light emitting electroluminescent(EL)layers in organic light emitting diodes(OLEDs).DFT studies at the B3LYP/6-31G-(d,p)level have been carried out on the substituted anthracenes.The absorption spectra are simulated using time dependent DFT methods(TD-DFT)whereas the emission spectra are approximated by optimizing the excited state by HF/CI-Singles and then carrying out the vertical CI calculations by the TD-DFT method.The reorganization energy for estimating the hole and electron transport is calculated.The transfer integrals between parallely stacked molecules in the bulk state are estimated by calculating the electronic splitting.The substituted anthracenes are compared with unsubstituted anthracene and yet untested 9,10-dianthrylan-thracene(TANTH).A larger and slower buildup of the electrons and holes in the EL layer,due to the higher reorganization energy and smaller electronic coupling between the adjacent molecules could lead to an increase in hole-electron recombination in the layer and thus increase the efficiency.
机译：分子水平参数进行了计算研究，以了解引起9,10-双（1-萘基）蒽（α-ADN），9,10-双（2-萘基）蒽（β）衍生物较高效率的因素。 -ADN），它们的四甲基衍生物（α，β-TMADN）和t-Bu衍生物（β-TBADN）作为有机发光二极管（OLED）中的蓝色发光电致发光（EL）层。在B3LYP / 6上进行DFT研究在取代的蒽上进行了-31G-（d，p）能级的测定。采用时变DFT方法（TD-DFT）模拟了吸收光谱，通过HF / CI-Singles优化了激发态，得到了发射光谱。然后通过TD-DFT方法进行垂直CI的计算，计算出用于估计空穴和电子传输的重组能，通过计算电子分裂来估计处于本体状态的平行堆积分子之间的转移积分。是com与未取代的蒽相比，但未经测试的9,10-双硫蒽-蒽（TANTH）.EL层中电子和空穴的堆积和缓慢堆积是由于较高的重组能和相邻分子之间较小的电子耦合可能导致层中空穴-电子复合的增加，从而提高了效率。

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