Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes
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
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.
density-functional theory, ir(iii) complexes, excited-states, ab-initio, phosphorescence, molecules, emission, energy, elements
IdentifiersURN: urn:nbn:se:kth:diva-18119DOI: 10.1021/jp807429hISI: 000262665300013ScopusID: 2-s2.0-63449083694OAI: oai:DiVA.org:kth-18119DiVA: diva2:336165
QC 201005252010-08-052010-08-052011-01-13Bibliographically approved