Journal
CHEMPHYSCHEM
Volume 9, Issue 17, Pages 2601-2609Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200800513
Keywords
anthracene; charge carrier injection; density functional calculations; electronic structure; organic light-emitting diodes
Funding
- National Science Foundation of China [90501001, 20474024, 20573040, 20774034, 50473001]
- Ministry of Science and Technology of China [2002CB6134003]
- PCRIT [B06009]
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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.
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