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化学学报
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化学学报 ›› 2012, Vol. 70 ›› Issue (05): 579-584 .DOI: 10.6023/A1106061 上一篇    下一篇

研究论文

9,9-二-(3-(9-苯咔唑基))-2,7-芘基芴的光电性质

韩立志a, 王卓a, 华英杰a, 任爱民b, 刘艳玲*a, 刘朋军a   

  1. a 海南师范大学化学与化工学院 海口 571158;
    b 吉林大学理论化学计算国家重点实验室 长春 130023
  • 投稿日期:2011-06-06 修回日期:2011-11-08 发布日期:2012-03-17
  • 通讯作者: 刘朋军 E-mail:liuyl78@yahoo.com.cn
  • 基金资助:

    吉林大学理论化学计算国家重点实验室开放课题、海南省自然科学基金(No. 210017)、海南师范大学博士科研启动基金资助项目

Optoelectronic Properties of 9,9-Bis-(3-(9-phenyl-carbazoyl))-2,7-dipyrenylfluorene

Han Lizhia, Wang Zhuoa, Hua Yingjiea, Ren Aiminb, Liu Yanlinga, Liu Pengjuna   

  1. a College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158;
    b State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023
  • Received:2011-06-06 Revised:2011-11-08 Published:2012-03-17
  • Supported by:

    Project supported by the Open Project of the State Key Laboratory of Theoretical and Computational Chemistry of Jilin University, the Natural Science Foundation of Hainan Province of China (No. 210017), and Doctoral Scientific Research Foundation of Hainan University.

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被引次数

39

芴类化合物作为有机电致发光材料近年来引起了人们的广泛关注, 其具有高亮度和高工作效率等性能. 本论文采用量子化学方法研究了一种新型的芴类发光材料, 9,9-二-(3-(9-苯咔唑基))-2,7-芘基芴的光电性质. 具体研究内容包括基态和激发态几何结构、前线分子轨道、能隙、电离能、电子亲和势、重组能以及吸收光谱和发射光谱等. 理论计算结果表明, 9,9-二-(3-(9-苯咔唑基))-2,7-芘基芴发射光谱为450.6 nm, 其在电致发光器件应用上是一种具有开发前景和实用价值的蓝光发光材料.

关键词: 电致发光, 芴, 芘, 咔唑, 密度泛函理论

Fluorene derivatives have attracted considerable attention in recent years as organic light-emitting materials due to their high brightness and high performance. In this paper, theoretical analysis on optoelectronic properties of a novel emitting material, 9,9-bis-(3-(9-phenyl-carbazoyl))-2,7-dipyrenylfluorene (DCDPF) is systematically characterized by quantum-chemical methods. And the authors pay attention to its geometric structures of the ground state and excited state, frontier molecular orbital, energy gap, ionization potential, electron affinity, reorganization energy, absorption and emission spectra. All the calculated results show that the molecule gives rise to fluorescent emission at 450.6 nm and is promising as a blue light emitting material in the organic light-emitting diodes (OLEDs).

Key words: electroluminescence, fluorene, pyrene, carbazole, density functional theory (DFT)