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Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2009 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 113, no 4, 726-735 p.Article in journal (Refereed) Published
Abstract [en]

Time-dependent density functional theory with linear and quadratic response technology is used to calculate electronic structure, spectra, and spin-orbit coupling effects for analysis, of the main mechanism for phosphorescence of the recently synthesized iridium complex [bis(2-phenylpyridine)(2-carboxy-4-dimethyl-aminopyridine)iridium(III)]. This compound exhibits strong green phosphorescence which is used in solution processable organic light-emitting diode devices (OLEDs) to overcome the efficiency limit imposed by the formation of triplet excitons. Attempting to foresee new structure-property relations that can guide an improved design of OLED devices based on phosphorescence of the lowest triplet state, we have conducted a theoretical analysis of the photophysical properties of a series of iridium cyclometalated complexes.

Place, publisher, year, edition, pages
2009. Vol. 113, no 4, 726-735 p.
Keyword [en]
density-functional theory, ir(iii) complexes, excited-states, ab-initio, phosphorescence, molecules, emission, energy, elements
Identifiers
URN: urn:nbn:se:kth:diva-18119DOI: 10.1021/jp807429hISI: 000262665300013Scopus ID: 2-s2.0-63449083694OAI: oai:DiVA.org:kth-18119DiVA: diva2:336165
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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