Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Density functional theory and beyond for real materials III
O 65.8: Vortrag
Donnerstag, 25. März 2010, 12:15–12:30, H34
Modeling the electronic properties of Pi-conjugated self-assembled monolayers — •Egbert Zojer1, Ferdinand Rissner1, and Georg Heimel2 — 1Institut für Festkörperphysik, Technische Universität Graz, Petersgasse 16, A-8010 Graz, Österreich — 2Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, 12389 Berlin
The modification of electrode surfaces by depositing self-assembled monolayers (SAMs) provides control over various key parameters in organic and molecular electronic devices. These include the work-function of the electrode and the relative alignment of its Fermi level with the conducting states in the SAM and with those in a subsequently deposited organic semiconductor. This contribution summarizes [1] recent progress in developing a proper understanding of the relation between the chemical structure of a molecule, its molecular electronic characteristics, and the properties of a SAM formed by such molecules. This is achieved by linking the insight that can be gained from fundamental electrostatic considerations with a quantum-mechanical description. The roles played by substituents, molecular backbones, chemical anchoring groups, and the packing density of molecules on the metallic surface are elucidated. Also the properties of multilayer structures are addressed. [1] reviewed in: G. Heimel, F. Rissner, and E. Zojer, Progress Report, Adv. Mater., (in print).