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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 Type
Dr Grade
Email
DongWook Kim
Kim, DongWook
Researcher
Doctorate
dongwook-kim@kyonggi.ac.kr
Veaceslav P Coropceanu
Coropceanu, Veaceslav P
Researcher
Doctorate
Jean Luc Brédas
Brédas, Jean Luc
Researcher
Doctorate
jean-luc.bredas@chemistry.gatech.edu
Files
File Name
Type
Description
32650.pdf
pdf
Abstract
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