高等学校化学学报 ›› 2012, Vol. 33 ›› Issue (04): 794.doi: 10.3969/j.issn.0251-0790.2012.04.026

• 物理化学 • 上一篇    下一篇

咔唑衍生物DiPICz载流子传输性能的理论研究

孙光延1,2, 李海斌2, 耿允2, 段雨爱2, 汤肖丹2, 苏忠民1,2, 周子彦2   

  1. 1. 延边大学长白山生物功能因子省部共建教育部重点实验室, 延吉 133002;
    2. 东北师范大学化学学院功能材料化学研究所, 长春 130024
  • 收稿日期:2011-08-29 出版日期:2012-04-10 发布日期:2012-04-10
  • 作者简介:苏忠民, 男, 博士, 教授, 博士生导师, 主要从事量子化学和功能材料研究. E-mail: zmsu@nenu.edu.cn;周子彦, 男, 博士, 教授, 主要从事量子化学和功能材料研究. E-mail: zyzhou@sdut.edu.cn
  • 基金资助:

    国家"九七三"计划项目(批准号: 2009CB623605)、国家自然科学基金(批准号: 20903020, 20703008)、长江学者和创新团队发展计划项目(批准号: IRT0714)和延边大学科技发展计划项目(批准号: 201103)资助.

Theoretical Studies on Charge Transfer Properties of Carbazole Derivative DiPICz

SUN Guang-Yan1,2, LI Hai-Bin2, GENG Yun2, DUAN Yu-Ai2, TANG Xiao-Dan2, SU Zhong-Min1,2, ZHOU Zi-Yan2   

  1. 1. Key Laboratory of Natural Resources of the Changbai Mountain & Functional Molecules, Ministry of Education, Yanbian University, Yanji 133002, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2011-08-29 Online:2012-04-10 Published:2012-04-10
  • Supported by:

    国家"九七三"计划项目(批准号: 2009CB623605)、国家自然科学基金(批准号: 20903020, 20703008)、长江学者和创新团队发展计划项目(批准号: IRT0714)和延边大学科技发展计划项目(批准号: 201103)资助.

摘要: 依据Marcus理论, 在密度泛函理论水平下对咔唑衍生物Dibenzo[2,3: 5,6]pyrrolizino[1,7-bc]indolo-[1,2,3-lm]carbazole(DiPICz)的电子结构和传输性质进行系统研究. 计算结果表明, DiPICz的电子迁移率(5.81×10-2 cm2·V-1·s-1)反常地高出空穴迁移率(6.02×10-4 cm2·V-1·s-1)2个数量级, 表明稠合修饰可能是一种潜在的转变传输材料极性的手段. 分析发现, 导致DiPICz具有较好电子传输性质的原因在于相对较小的电子重组能和较好的晶体堆积方式. 在其鱼骨型堆积的晶体中, 存在着滑移的π-π及边对面的 CH…N和CH…π相互作用. 这些相互作用由于形成二维的电荷传输通道, 从而在电子传输中起着重要作用.

关键词: 咔唑衍生物DiPICz, 传输性质, 密度泛函理论, Marcus 理论

Abstract: Organic π-conjugated semiconductor materials have been extensively used in organic light-emitting diodes(OLEDs). Among them, carbazole derivatives are commonly used as hole-transporting materials. Here, the electronic structure and transport properties of Dibenzo[2,3:5,6]pyrrolizino[1,7-bc]indolo-[1,2,3-lm]carbazole(DiPICz) were investigated systematically by means of semiclassical Marcus charge transfer theory at the density functional theory level. The results indicate that the mobility of electron is 5.81 × 10-2 cm2·V-1·s-1, which is two orders of magnitude higher than that of hole(6.02×10-4 cm2·V-1·s-1), indicative of abnormal electron-transporting materials. We further proved that both the small electron internal reorganization energies and the character of higher-order molecular packing in its single crystals were crucial to good electron transport properties. In the ‘herringbone’ packing of DiPICz crystal, the presence of typical slipped face-to-face packing and the formation of weak hydrogen bonds such as C-H…N and C-H…π interactions cause two dimensional electron transport networks, which play an important role in electron transport.

Key words: Carbazole derivative DiPICz, Transport property, Density functional theory, Marcus theory

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