Change search
ReferencesLink to record
Permanent link

Direct link
Triplet State Phosphorescence in Tris(8-hydroxyquinoline) Aluminum Light Emitting Diode Materials
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 7, 3446-3455 p.Article in journal (Refereed) Published
Abstract [en]

Time-dependent density functional theory (TD-DFT) with the quadratic response technique is applied to the tris(8-hydroxyquinoline) aluminum complex (Alq(3)) to calculate spin orbit coupling (SOC) effects and the main mechanism of the Alq(3) phosphorescence. This compound exhibits weak phosphorescence which provides additional emission in organic light emitting diodes (OLEDs) besides the main fluorescence band. The phosphorescence affords to overcome the efficiency limit imposed by the formation of triplet excitons in the emissive layer of OLEDs. The zero-field splitting (ZFS) parameters are also calculated taking into account the spin spin coupling in the first-order perturbation theory and the SOC in the second order. On the basis of the results obtained, we propose that an efficient spin-polarized injection and transport in long channels of Alq(3), which have been recently achieved with new hybrid organic inorganic interfaces, can proceed with the triplet electronic state admixture to the charge carriers. Our results also indicate that weak spin orbit coupling may be responsible for the room-temperature magneto-resistance at the ferromagnetic-Alq(3) interfaces and the spin-dependent charge transport.

Place, publisher, year, edition, pages
2013. Vol. 117, no 7, 3446-3455 p.
Keyword [en]
Aluminum, Density functional theory, Light emission, Organic light emitting diodes (OLED)
National Category
Other Chemistry Topics
URN: urn:nbn:se:kth:diva-120170DOI: 10.1021/jp309982uISI: 000315432100029ScopusID: 2-s2.0-84874132872OAI: diva2:613760

QC 20130402

Available from: 2013-04-02 Created: 2013-04-02 Last updated: 2013-04-02Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Perumal, SathyaMinaev, BorisÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
The Journal of Physical Chemistry C
Other Chemistry Topics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 26 hits
ReferencesLink to record
Permanent link

Direct link