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Triplet energies of pi-conjugated polymers
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 424, no 03-jan, 23-27 p.Article in journal (Refereed) Published
Abstract [en]

We report time-dependent density functional theory calculations of singlet-triplet splittings (S-0-T-1) and triplet-triplet (T-1-T-n) excitation energies of a range of conjugated polymers with relevance as light emitting diode materials. The errors obtained from the computed results are discussed in terms of maximum and mean deviation values in comparison with experimental data. The theoretical methodology shows in general a sufficient agreement to warrant its use for prediction of polymer (S-0-T-1) and (T-0-T-1) excitation energies. We confirm that spin contamination of the triplet state is not a serious problem when computing triplet-triplet spectra of organic oligomers.

Place, publisher, year, edition, pages
2006. Vol. 424, no 03-jan, 23-27 p.
Keyword [en]
density-functional theory, organic-molecules, excitation-energies, excited-states, absorption, phosphorescence, approximation, chromophores, azabenzenes, limiter
National Category
Analytical Chemistry
URN: urn:nbn:se:kth:diva-15750DOI: 10.1016/j.cplett.2006.04.020ISI: 000238301300005ScopusID: 2-s2.0-33646843946OAI: diva2:333792
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2010-12-03Bibliographically approved
In thesis
1. Electronic characterization of molecules with application to organic light emitting diodes
Open this publication in new window or tab >>Electronic characterization of molecules with application to organic light emitting diodes
2007 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

The presented thesis is devoted to the field of organic light emitting

diodes (OLEDs). Time-dependent Kohn-Sham density functional theory

(TDDFT) is applied in order to eludicate optical properties such as fluorescence and

phosphorescence for some of the most important materials. The accuracy of TDDFT

is evaluated with respect to the calculated absorption and emission spectra for

commonly used light emitting polymers. A continuation of this work is devoted to

Polyfluorene as this polymer has proven to be very promising. In this study the

chain length dependence of its singlet and triplet excited states is analyzed as well

as the excited state structures.

Understanding the phosphorescence mechanism of tris(2-phenylpyridine)Iridium is

of importance in order to interpret the high efficiency of OLEDs

containing these specimens. The mechanism is analyzed by calculating

the electric transition dipole moments by means of TDDFT using

quadratic response functions. As not only the optical properties are essential for

effective devices, electron transfer properties are addressed. The electron

transfer capability of the sulfur and nitrogen analogues of Oxadiazole

is evaluated through their internal reorganization energy.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. viii, 43 p.
OLED, DFT, Marcus theory, Response theory
National Category
Theoretical Chemistry
urn:nbn:se:kth:diva-4349 (URN)978-97-7178-623-4 (ISBN)
2007-04-20, FA32, Main Building, Roslagstullsbacken 21, Albanova, 13:00
QC 20101109Available from: 2007-05-04 Created: 2007-05-04 Last updated: 2010-12-03Bibliographically approved

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