高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (12): 2340.

• 研究论文 • 上一篇    下一篇

给/吸电子基团取代对PPV类电致发光聚合物光电特性的影响

黄宗浩1,2, 段雪梅1, 阚玉和1, 康博南2, 苏忠民1, 唐前林1, 杜国同2   

  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. 吉林大学光电子国家重点实验室, 长春130023
  • 收稿日期:2001-12-12 出版日期:2002-12-24 发布日期:2002-12-24
  • 通讯作者: 黄宗浩(1945年出生),男,教授,从事电子聚合物理论和实验研究.E-mail:hzonghao@mail.china.com E-mail:hzonghao@mail.china.com
  • 基金资助:

    吉林省自然科学基金(批准号:2002618);国家重点实验室访问学者基金(批准号:教技司1999-153)资助

Influence of Donor/Acceptor Substitutions on the Properties of Photo-electricity in PPV-like Electroluminescent Polymers

HUANG Zong-Hao1,2, DUAN Xue-Mei1, KAN Yu-He1, KANG Bo-Nan2, SU Zhong-Min1, TANG Qian-Lin1, DU Guo-Tong2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. State Key Laboratory for Photoelectron, Jilin University, Changchun 130023, China
  • Received:2001-12-12 Online:2002-12-24 Published:2002-12-24

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被引次数

42

摘要： 用量子化学的AM1和EHMACC/CO方法计算PPV,MEH-PPV和CN-PPV的电子和能带结构,讨论了烷氧基(—OR)和氰基(—CN)侧基取代对PPV类电致发光聚合物光电特性的影响.计算结果表明:给电子基团(—OR)取代使聚合物的HOCO(最高占据晶体轨道)能级升高,电离势减小,而吸电子基团(—CN)取代使LUCO(最低未占据晶体轨道)能级降低,电子亲和势增大,两者都使聚合物能隙降低,同时使聚合物的导电类型由PPV的p型转变成CN-PPV的n和p兼容型.该结果解释了MEH-PPV和CN-PPV光谱的红移及CN-PPV高的电致发光效率,为设计新型高效的PPV类电致发光聚合物提供了理论基础.

关键词: PPV类电致发光聚合物, 给/吸电子取代基, 能带结构, 量子化学

Abstract: The electronic properties and energy band structures of PPV, MEH-PPV and CN-PPV were calculated by quantum chemistry method, AM1 and EHMACC/CO, respectively. The influence of photo-electricity on PPV-like electroluminescent polymers substituted by alkyloxy(-OR) and cyano(-CN) were discussed. The result indicates that HOCO level(highest occupied crystal orbital) of polymer is raised by electron-donor(-OR) substitutions and the ionization potentials is decreased, while LUCO level(lowest unoccupied crystal orbital) is lowered by the electron-acceptor(-CN) substitution and electron affinities is increased. The band gap of polymer is decreased in both cases. At the same time, conducting type is changed from p type of PPV to n and p compatibility type of CN-PPV. The red shift of spectrum of MEH-PPV and CN-PPV and the higher electroluminescence efficiency of CN-PPV were explained. Our calculation is significant for designing new type PPV-like polymers with a high electroluminescence efficiency.

Key words: PPV-like electroluminescent polymers, Donor/acceptor substituents, Energy band structure, Quantum chemistry

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