English  |  正體中文  |  简体中文  |  Items with full text/Total items : 51896/87052 (60%)
Visitors : 8465031      Online Users : 155
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25387


    Title: Theoretical investigations of triphenylamine derivatives as hole transporting materials in OLEDs: Correction of the Hammet parameter of the substituent to ionization potential and reorganization energy level
    Authors: Pan, Jiung-hung;Chiu, Houn-lin;Chen, Likey;王伯昌;Wang, Bo-cheng
    Contributors: 淡江大學化學學系
    Keywords: TPA;HTM;AM1;Reorganization energy
    Date: 2006-11-01
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: Recently, triphenylamine (TPA) and its derivatives become widely used in the organic light emitting diode (OLED) devices as a hole transporting material (HTM). The calculated ionization potential (Ip) and reorganization energy for the hole transport (λ+) for a series of triphenylamine (TPA) derivatives are related to their Hammett parameters (σ and σ+) theoretically. In this study, the semiempirical AM1 method has been used to optimize thirty-three TPA derivatives. The electronic structures of these compounds in the neutral and the radical-cation states were obtained based on the optimized geometrical structure. The Ip and λ+ values were generated by means of the calculated heat of formation (or total energy) for both the neutral and the radical-cation states. In particular, the calculated Ip’s for these derivatives were consistent with experimental data. The substitution effect for the mono-substituted TPA derivatives is displayed in that the TPA derivatives with the electron-donating substituent have lower Ip and those with electron-withdrawing substituent have higher Ip, comparing to that of non-substituted TPA derivative. The substituent effect in di- and tri-substituted TPA derivatives is more pronounced than that of the mono-substituted TPA derivatives. According to the calculated results, the calculated Ip shows an excellent agreement with the experimental oxidation potentials (Ep/2) of these TPA derivatives. Furthermore, these calculated results can be employed to predict the electro-luminescence properties for new and improved HTM.
    Relation: Computational Materials science 38(1), pp.105-112
    DOI: 10.1016/j.commatsci.2006.01.011
    Appears in Collections:[化學學系暨研究所] 期刊論文

    Files in This Item:

    File SizeFormat
    0KbUnknown172View/Open

    All items in 機構典藏 are protected by copyright, with all rights reserved.


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