高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (6): 1490.doi: 10.7503/cjcu20120887

• 物理化学 • 上一篇    下一篇

吲哚并咔唑类衍生物载流子传输性质的理论研究

王光宇1, 段雨爱1, 耿允1, 张冰1, 汤肖丹1, 吴水星1, 郝立柱2, 苏忠民1   

  1. 1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024;
    2. 东北师范大学数学与统计学院, 应用统计教育部重点实验室, 长春 130024
  • 收稿日期:2012-09-26 出版日期:2013-06-10 发布日期:2013-05-15
  • 通讯作者: 苏忠民,男,博士,教授,博士生导师,主要从事量子化学研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.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和21131001)和吉林省科技发展计划项目(批准号: 201201071)资助.

Theoretical Study on the Carrier Transport Properties of Indolo[3,2-b]carbazole Derivatives

WANG Guang-Yu1, DUAN Yu-Ai1, GENG Yun1, ZHANG Bing1, TANG Xiao-Dan1, WU Shui-Xing1, HAO Li-Zhu2, SU Zhong-Min1   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Key Laboratory for Applied Statistics, Ministry of Education, Faculty of Mathematics, Northeast Normal University, Changchun 130024, China
  • Received:2012-09-26 Online:2013-06-10 Published:2013-05-15

摘要:

以密度泛函理论结合跳跃模型, 重点研究了氯原子和烷基链的引入对吲哚并咔唑类衍生物传输性质的影响. 计算结果表明, 与吲哚并[3,2-b]咔唑(1)相比, 氯原子的引入增大了2,8-二氯吲哚并[3,2-b]咔唑(2)和2,8-二氯-5,11-二己基吲哚并[3,2-b]咔唑(3)的最高占据分子轨道(HOMO)的离域程度, 而对最低未被占据分子轨道(LUMO)则无显著贡献, 但明显降低了二者的能级. 上述结果表明, 对于LUMO, 氯原子体现了吸电子效应, 而对于HOMO, 氯原子体现了共轭效应. 烷基链的引入使化合物3的空穴迁移率明显高于化合物1和2, 这主要归因于化合物3具有更加紧密的分子堆积, 尤其在跳跃路径A中, 具有更大的分子间电子耦合和轨道重叠. 同时能带结构的计算结果进一步证明, 氯原子和烷基链的同时引入大大改善了吲哚并咔唑类衍生物的电荷传输性能.

关键词: 吲哚并咔唑衍生物, 传输材料, 载流子传输, 密度泛函理论, 能带模型

Abstract:

The influence of introduction of chlorine and long alkyl side chains on the hole transport properties of indolo[3,2-b]carbazole derivatives was investigated by combining density functional theory(DFT) with Marcus theory in hopping regime. The results show that the introduction of chlorine atoms induces more delocalized HOMO of 2,8-dichloro-indolo[3,2-b]carbazole(2) and 2,8-dichloro-5,11-dihexyl-indole[3,2-b]carbazole(3) than indolo[3,2-b]carbazole(1), while the LUMO is just the opposite. Besides, both the HOMO/LUMO energy levels and the reorganization energies of compounds 2 and 3 are lower than those of compound 1, and the former is ascribed to chlorine exerting conjugate effect to HOMO but electron-withdrawing effect to LUMO. With the introduction of both chlorine and long alkyl side chains on indolo[3,2-b]carbazole derivatives, compound 3 has higher mobility, which is the result of denser intermolecular packing of dimer A in compound 3 than compounds 1 and 2, thus larger electronic coupling and higher the mobility are measured for compound 3. The results obtained from the band model are consistent with those calculated by hopping regime. Finally, our calculation clarify again in theory that rational chemical modification can improve the carrier transport property of indolo[3,2-b]carbazole derivatives.

Key words: Indolo[3,2-b]carbazole derivative, Transport material, Carrier transport, Density functional theory, Band model

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