Document Details

Document Type : Article In Journal 
Document Title :
Design of efficient ambipolar host materials for organic blue electrophosphorescence: Theoretical characterization of hosts based on carbazole derivatives
Design of efficient ambipolar host materials for organic blue electrophosphorescence: Theoretical characterization of hosts based on carbazole derivatives
 
Subject : Chemistry 
Document Language : English 
Abstract : Density functional theory calculations were carried out to investigate the electronic structures of representative ambipolar hosts for blue electroluminescence, based on two carbazole end groups and meta-terphenyl (mTP)-like bridges. The bridge molecular segments include mTP, 2,6-bisphenylpyridine, 3,5-bisphenylpyridine, and 2,6-bisphenylpyrimidine. While the ionization potentials and electron affinities of these molecules are mainly determined by their hole- and electron-transport subunits, respectively, each subunit impacts the electronic properties of the other upon their binding, mainly in an inductive way. Importantly, the lowest triplet state of the hosts is determined to be confined into the mTP-like bridges since these are the subunits with lowest individual triplet energy. Extension of the phenyl-based π-conjugated system via meta linkages is found to be effective in modulating the electron affinity value while maintaining a high triplet energy. 
ISSN : 0002-7863 
Journal Name : Journal of the American Chemical Society 
Volume : 133 
Issue Number : 44 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Wednesday, March 14, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
DongWook KimKim, DongWook ResearcherDoctoratedongwook-kim@kyonggi.ac.kr
Veaceslav P CoropceanuCoropceanu, Veaceslav PResearcherDoctorate 
Jean Luc BrédasBrédas, Jean LucResearcherDoctoratejean-luc.bredas@chemistry.gatech.edu

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