English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 49064/83169 (59%)
造訪人次 : 6959081      線上人數 : 50
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜尋範圍 查詢小技巧:
  • 您可在西文檢索詞彙前後加上"雙引號",以獲取較精準的檢索結果
  • 若欲以作者姓名搜尋,建議至進階搜尋限定作者欄位,可獲得較完整資料
  • 進階搜尋
    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/987654321/24961


    題名: Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives
    作者: 王伯昌;Wang, Bo-cheng;Liao, Hsien-ren;Chang, Jian-chuang;Chen, Likey;Yeh, Jyi-tyan
    貢獻者: 淡江大學化學學系
    關鍵詞: TPA;HTM;OLED;DFT;NPB
    日期: 2007-06
    上傳時間: 2009-12-01
    出版者: Elsevier
    摘要: Recently, triphenylamine (TPA), 4,4′-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4′-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results.
    關聯: Journal of luminescence 124(2), pp.333-342
    DOI: 10.1016/j.jlumin.2005.11.016
    顯示於類別:[化學學系暨研究所] 期刊論文

    文件中的檔案:

    檔案 描述 大小格式瀏覽次數
    0KbUnknown137檢視/開啟
    index.html0KbHTML42檢視/開啟

    在機構典藏中所有的資料項目都受到原著作權保護.

    TAIR相關文章

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