English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 58323/91877 (63%)
造访人次 : 14359546      在线人数 : 105
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜寻范围 查询小技巧:
  • 您可在西文检索词汇前后加上"双引号",以获取较精准的检索结果
  • 若欲以作者姓名搜寻,建议至进阶搜寻限定作者字段,可获得较完整数据
  • 进阶搜寻


    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25380


    题名: Theoretical investigation of carbazole derivatives as hole-transporting materials in OLEDs
    作者: Pan, Jiunn-hung;Chiu, Houn-lin;王伯昌;Wang, Bo-cheng
    贡献者: 淡江大學化學學系
    日期: 2005-07-11
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: Carbazole and its derivatives were widely used as the hole-transporting material. In this study, ab initio DFT B3LYP/6-31G* was performed for the carbazole and 1-, 2-, 3-, 4- and 9-mono-substituted as well as 3,6-di-substituted carbazoles with electron-donating and -withdrawing substituents. The total energies, HOMO and LUMO orbital energies of these compounds at neutral, cation and anion states were obtained based on the optimized geometrical structures. The ionization potential (Ip) and electron affinity (Ea) were generated by means of the DFT calculated total energy of neutral, cation and anion states. These theoretical Ip and Ea were consistent with experimental data. Further investigation on 1-, 2-, 3- and 4-mono-substituted carbazole, we conclude that these carbazole derivatives with electron-donating substituents should decrease their Ip and Ea values while increasing the HOMO and LUMO energies. On the contrary, the mono-substituted carbazole with electron-withdrawing substituent have the opposite results to those carbazole derivatives with electron-donating substituents. Comparing to carbazole, ΔE decreased in the mono-substituted carbazole derivatives with electron-donating and -withdrawing substituents. The substituent effect in 3,6-di-substituted carbazoles is more obvious than that of 3-substituted carbazole. According to the calculated results, the calculated Ip has an excellent agreement with the experimental one-electron oxidation potential (Ep/2). Presumably, this calculation can be employed to predict EL character for other OLED materials.
    關聯: Journal of Molecular Structure : Theochem 725(1-3), pp.89-95
    DOI: 10.1016/j.theochem.2005.02.061
    显示于类别:[化學學系暨研究所] 期刊論文

    文件中的档案:

    档案 大小格式浏览次数
    index.html0KbHTML16检视/开启

    在機構典藏中所有的数据项都受到原著作权保护.

    TAIR相关文章

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - 回馈