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Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0001-6508-8355
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-9165-9649
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-1763-9383
E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China.;E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R China..
2011 (engelsk)Inngår i: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, nr 16, s. 2517-2524Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Time-dependent density functional theory (TD-DFT) with linear and quadratic response approaches was applied to calculate absorption and luminescence spectra of a number of facial and meridional iridium complexes with fluorine-substituted phenylpyridine (F(n)ppy) ligands. The absorption and luminescence spectra were studied to simulate the photophysical properties of electroluminescent devices fabricated on the basis of these iridium complexes used to increase spin-orbit coupling and the triplet-state blue emission of the corresponding organic light-emitting diodes (OLEDs). By using the quadratic response technique, the phosphorescence radiative rate constant and lifetime of the studied iridium complexes were calculated through spin-orbit coupling perturbation and compared with the measured data in experiments. A satisfactory agreement between these data permits us to guide improvements in the design of phosphorescence-based OLEDs by predicting the structure-property relationships through quantum chemical calculations.

sted, utgiver, år, opplag, sider
WILEY-BLACKWELL , 2011. nr 16, s. 2517-2524
Emneord [en]
Iridium, Fluorine, Organic light-emitting diodes, Phosphorescence, Density functional calculations
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Identifikatorer
URN: urn:nbn:se:kth:diva-243213DOI: 10.1002/ejic.201100084ISI: 000291560600004Scopus ID: 2-s2.0-79956298195OAI: oai:DiVA.org:kth-243213DiVA, id: diva2:1357783
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QC 20191004

Tilgjengelig fra: 2019-10-04 Laget: 2019-10-04 Sist oppdatert: 2019-10-04bibliografisk kontrollert

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