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Electronic delocalization in discotic liquid crystals: A joint experimental and theoretical study
Linköping University, The Institute of Technology. Linköping University, Department of Science and Technology.ORCID iD: 0000-0001-8845-6296
Université de Mons-Hainaut.
Linköping University, Department of Physics, Chemistry and Biology.
Chiba University.
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2004 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 126, no 38, 11889-11899 p.Article in journal (Refereed) Published
Abstract [en]

Discotic liquid crystals emerge as very attractive materials for organic-based (opto)electronics as they allow efficient charge and energy transport along self-organized molecular columns. Here, angle-resolved photoelectron spectroscopy (ARUPS) is used to investigate the electronic structure and supramolecular organization of the discotic molecule, hexakis(hexylthio)diquinoxalino[2,3-a:2′,3′-c]phenazine, deposited on graphite. The ARUPS data reveal significant changes in the electronic properties when going from disordered to columnar phases, the main feature being a decrease in ionization potential by 1.8 eV following the appearance of new electronic states at low binding energy. This evolution is rationalized by quantum-chemical calculations performed on model stacks containing from two to six molecules, which illustrate the formation of a quasi-band structure with Bloch-like orbitals delocalized over several molecules in the column. The ARUPS data also point to an energy dispersion of the upper π-bands in the columns by some 1.1 eV, therefore highlighting the strongly delocalized nature of the π-electrons along the discotic stacks.

Place, publisher, year, edition, pages
2004. Vol. 126, no 38, 11889-11899 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-22579DOI: 10.1021/ja048669jLocal ID: 1854OAI: diva2:242892
Available from: 2009-10-07 Created: 2009-10-07 Last updated: 2013-09-12

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Crispin, XavierFriedlein, RainerCrispin, AnnicaFahlman, MatsSalaneck, William R
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The Institute of TechnologyDepartment of Science and TechnologyDepartment of Physics, Chemistry and Biology
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