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Density functional study of triazole and thiadiazole systems as electron transporting materials.
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, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 330, no 02-jan, 166-171 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory has been used for the calculation of electronic structures, vertical electron affinities and intramolecular reorganization energies for bis-aryl substituted triazole and thiadiazole. The results obtained on the basis of the theoretical calculations indicate that the HOMO and LUMO energies of the substituted molecules can be tuned by changing the substituents as well as by changing the center atom. These changes lead to energy shifts in the order of 2-2.5 eV. The calculation and comparison of vertical electron affinities and intramolecular reorganization energies confirm that thiadiazole systems are interesting for electron transport properties. Taking a lesson from these substitutions, we further model the systems by twisting the molecular units along the central dihedral angle starting from the ideal structure and compare their HOMO-LUMO gap, electron affinity and reorganization energy. We find that by having simple substituents at proper positions one can control the reorganization energy, which in turn indicates that electron transport properties can be tuned.

Place, publisher, year, edition, pages
2006. Vol. 330, no 02-jan, 166-171 p.
Keyword [en]
electron transport, reorganization energy, HOMO-LUMO gap, oxadiazole, triazole, thiadiazole, liquid-crystalline, 2, 5-diphenyl-1, 3, 4-thiadiazole, polyazomethines, derivatives, biphenyl
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-16164DOI: 10.1016/j.chemphys.2006.08.010ISI: 000242414500018Scopus ID: 2-s2.0-33750448983OAI: oai:DiVA.org:kth-16164DiVA: diva2:334206
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically 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.
Keyword
OLED, DFT, Marcus theory, Response theory
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4349 (URN)978-97-7178-623-4 (ISBN)
Presentation
2007-04-20, FA32, Main Building, Roslagstullsbacken 21, Albanova, 13:00
Opponent
Supervisors
Note
QC 20101109Available from: 2007-05-04 Created: 2007-05-04 Last updated: 2010-12-03Bibliographically approved

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