物理化学学报 >> 2010, Vol. 26 >> Issue (09): 2529-2534.doi: 10.3866/PKU.WHXB20100831

量子化学及计算化学 上一篇    下一篇

芴-含氮芳杂环共聚物的载流子注入特性

孙冠楠1, 许海1,2, 刘晓冬2, 刘丹丹1, 杨兵1,2, 田雷蕾1, 马於光1   

  1. 1. 吉林大学超分子结构与材料国家重点实验室,长春 130012;
    2. 吉林大学化学学院, 长春 130012
  • 收稿日期:2010-03-18 修回日期:2010-05-14 发布日期:2010-09-02
  • 通讯作者: 杨兵, 马於光, E-mail:yangbing@mail.jlu.edu.cn, ygma@mail.jlu.edu.cn
  • 基金资助:

    国家重点基础研究发展规划项目(973) (2009CB623605)和国家自然科学基金(20834006, 20774034)资助

Carrier Injection Property of Fluorene-Aromatic Nitrogen Heterocycle Copolymers

SUN Guan-Nan1, XU Hai1,2, LIU Xiao-Dong2, LIU Dan-Dan1, YANG Bing1,2, TIAN Lei-Lei1, MA Yu-Guang1   

  1. 1. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P. R. China;
    2. College of Chemistry, Jilin University, Changchun 130012, P. R. China
  • Received:2010-03-18 Revised:2010-05-14 Published:2010-09-02
  • Contact: YANG Bing, MA Yu-Guang E-mail:yangbing@mail.jlu.edu.cn, ygma@mail.jlu.edu.cn
  • Supported by:

    The project was supported by the National Key Basic Research Programof China (973) (2009CB623605) and National Natural Science Foundation of China (20834006, 20774034).

摘要:

为了改善聚芴的载流子注入特性, 采用密度泛函理论B3LYP/6-31G方法计算比较了芴、芴-联吡啶和 芴-菲咯啉低聚物的几何结构、电子结构、最低激发能及重组能等, 并外推到相应聚合物. 结果发现: 联吡啶/菲咯 啉含氮芳杂环的缺电子性质能够诱导聚芴的最高占据轨道(HOMO)和最低空轨道(LUMO)能级分别下降0.45/ 0.47 eV 和0.32/0.38 eV, 提高电子注入能力的同时, 调控载流子注入平衡;联吡啶单元的引入导致电子和空穴重 组能升高(降低聚芴的载流子迁移率), 而芴-菲咯啉共聚物显示了与聚芴相似的迁移性能.

关键词: 聚芴, 联吡啶, 菲咯啉, 载流子注入, 量子化学

Abstract:

To improve the carrier-injection of polyfluorene, oligomers of polyfluorene, fluorene-bipyridine, and fluorene-phenanthrolin copolymers were theoretically studied for their geometries, electronic structures, excitation energies, and reorganization energies by density functional theory at the B3LYP/6-31Glevel. We evaluated the properties of the corresponding polymers by linear extrapolation. We found a large decrease of about 0.45/0.47 eV and 0.32/0.38 eVfor the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels, respectively, after the introduction of electron-deficient bipyridine/phenanthrolin into polyfluorene. These molecules improved the electron injection ability and the balance of carrier-injection in polyfluorene systems. Additionally, the reorganization energy increased for both electron and hole transports upon the incorporation of bipyridine, which resulted in worse carrier mobility. However, the fluorene-phenanthrolin copolymer showed a similar charge transport property to polyfluorene.

Key words: Polyfluorene, Bipyridine, Phenanthrolin, Carrier-injection, Quantumchemistry

MSC2000: 

  • O641