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Quantum chemical characterization and design of host materials based on phosphine oxide-substituted (triphenylamine) fluorene for (deep) blue phosphors in OLEDs.
MedLine Citation:
PMID:  23295787     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
We studied the electronic structures of a series of fluorene derivatives (p/mPODPFs and p/mPOAPFs) using density functional theory calculations and investigated their performances as host materials in organic light-emitting diodes from three aspects, i.e. triplet energy, ability of charge injection from neighboring organic layer or electrode, and match of the hosts and the reference guests (FIrpic and FCNIr) for efficient energy transfer (EF). Especially for the last aspect, the singlet/triplet (S(1)/T(1)) energies as well as the simulated host emission and guest absorption spectra are investigated to predict the possible emission mechanisms in the host-guest system and therefore to pursue the most suitable host for (deep) blue guest. From the investigated results, we deduced that pPODPF and pPOAPF are suitable for sky-blue FIrpic due to feasible Förster/Dexter energy transfers from pPODPF/pPOAPF to FIrpic, which agrees well with the experimental results. Furthermore, the higher external quantum efficiency (20.6%) of the pPOAPF-based device than that of the pPODPF-based device (13.2%) in experiments was inferred to be attributed to the matching S(1) energies between pPOAPF and FIrpic as well as good hole/electron injection abilities of pPOAPF in spite of a smaller overlap between the pPOAPF emission and FIrpic absorption spectra. By contrast, mPOAPF and mPODPF, designed in the work, may match with deep-blue FCNIr. In particular, mPOAPF may exhibit good performance as a host material for deep blue FCNIr as a consequence of its own balanced hole/electron injection ability and the matching S(1)/T(1) energies between mPOAPF and FCNIr.
Authors:
Jie Wu; Shui-Xing Wu; Yong Wu; Yu-He Kan; Yun Geng; Zhong-Min Su
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-8
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
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