Unraveling the orientation of phosphors doped in organic semiconductinglayers

Collection with item attached
2017
Item details URL
http://open-repository.kisti.re.kr/cube/handle/open_repository/486745.do
DOI
10.1038/s41467-017-00804-0
Title
Unraveling the orientation of phosphors doped in organic semiconductinglayers
Description
This work was supported by the Midcareer Research Program through an NRF(National Research Foundation) grant funded by the MSIP (Ministry ofScience, ICT, and Future Planning) (2014R1A2A1A01002030). We appreciatethe helpful comments from Drs Mathew D. Halls and H. Shaun Kwak fromSchrodinger Inc., Prof. Youn Joon Jung from Seoul National University,and Dr. Denis Andrienko from Max Planck Institute for Polymer Research(MPIP).
abstract
Emitting dipole orientation is an important issue of emitting materials in organic light-emitting diodes for an increase of outcoupling efficiency of light. The origin of preferred orientation of emitting dipole of iridium-based heteroleptic phosphorescent dyes doped in organic layers is revealed by simulation of vacuum deposition using molecular dynamics along with quantum mechanical characterization of the phosphors. Consideration of both the electronic transitions in a molecular frame and the orientation of the molecules at the vacuum/molecular film interface allows quantitative analyses of the emitting dipole orientation depending on host molecules and dopant structures. Interactions between the phosphor and nearest host molecules on the surface, minimizing the non-bonded van der Waals and electrostatic interaction energies determines the molecular alignment during the vacuum deposition. Parallel alignment of the main cyclometalating ligands in the molecular complex due to host interactions rather than the ancillary ligand orienting to vacuum leads to the horizontal emitting dipole orientation.
provenance
Made available in Cube on 2018-09-28T16:15:48Z (GMT). No. of bitstreams: 0
language
English
author
Moon, Chang-Ki
Kim, Kwon-Hyeon
Kim, Jang-Joo
accessioned
2018-09-28T16:15:48Z
available
2018-09-28T16:15:48Z
issued
2017
citation
NATURE COMMUNICATIONS(8)
issn
2041-1723
uri
http://open-repository.kisti.re.kr/cube/handle/open_repository/486745.do
Funder
교육부
Funding Program
BK21플러스사업(0.5)
Project ID
1345274034
Jurisdiction
Rep.of Korea
Project Name
SNU Materials Division for Educating Creative Global Leaders
rights
openAccess
type
article


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