The origin of the improved efficiency and stability of triphenylamine- substituted anthracene derivatives for OLEDs: A theoretical investigation Article

cited authors

  • Yang, B; Kim, SK; Xu, H; Park, YI; Zhang, H; Gu, C; Shen, F; Wang, C; Liu, D; Liu, X; Hanif, M; Tang, S; Li, W; Li, F; Shen, J; Park, JW; Ma, Y

fiu authors


  • Herein, we describe the molecular electronic structure, optical, and charge-transport properties of anthracene derivatives computationally using density functional theory to understand the factors responsible for the improved efficiency and stability of organic light-emitting diodes (OLEDs) with triphenylamine (TPA)-substituted anthracene derivatives. The high performance of OLEDs with TPA-substituted anthracene is revealed to derive from three original features in comparison with aryl-substituted anthracene derivatives: 1) the HOMO and LUMO are localized separately on TPA and anthracene moieties, respectively, which leads to better stability of the OLEDs due to the more stable cation of TPA under a hole majority-carrier environment; 2) the more balanceable hole and electron transport together with the easier hole injection leads to a larger rate of hole-electron recombination, which corresponds to the higher electroluminescence efficiency; and 3) the increasing reorganization energy for both hole and electron transport and the higher HOMO energy level provide a stable potential well for hole trapping, and then trapped holes induce a built-in electric field to prompt the balance of charge-carrier injection. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

publication date

  • December 1, 2008

Digital Object Identifier (DOI)

start page

  • 2601

end page

  • 2609


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