Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 41: Poster Session I (Semiconductor Substrates: Epitaxy and growth; Semiconductor Substrates: Adsorbtion; Semiconductor Substrates: Solid-liquid interfaces; Semiconductor Substrates: Clean surfaces; Oxides and insulators: Epitaxy and growth; Oxides and insulators: Adsorption; Oxides and insulators: Clean surfaces; Organic, polymeric and biomolecular films - also with adsorbates; Organic electronics and photovoltaics, Surface chemical reactions; Heterogeneous catalysis; Phase transitions; Particles and clusters; Surface dynamics; Surface or interface magnetism; Electron and spin dynamics; Spin-Orbit Interaction at Surfaces; Electronic structure; Nanotribology; Solid/liquid interfaces; Graphene; Others)
O 41.37: Poster
Dienstag, 23. März 2010, 18:30–21:00, Poster B1
A Fast Model for Estimating Work-Function Modifications Induced by Organic Charge-Transfer (Sub)monolayers — •Oliver T. Hofmann1, Benjamin Bröker2, Ralph-Peter Blum2, Ferdinand Rissner1, Gerold M. Rangger1, Ralph Rieger3, Klaus Müllen3, Norbert Koch2, and Egbert Zojer1 — 1Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria — 2Institut für Physik, Humboldt-Universität zu Berlin, Newtonstrasse 15, 12389 Berlin, Germany — 3Max Planck Institute for Polymer Research, 55128 Mainz, Germany
Calculating work-function modifications for flat-lying conjugated molecules on extended metal surfaces using density functional theory (DFT) is an extremely resource intensive task. This prevents fast screening of new molecules for their potential to optimize metal work functions for good electron or hole injection in organic electronic devices. We present a semi-classical model, which avoids that problem. This is achieved by identifying the dominant processes occurring at the interface between metal and adsorbate in the pinning-regime, which are then parameterizing their description using band-structure DFT calculations for a small training set With the resulting interdependent equations at hand, only simple gas-phase calculations are needed to predict the work-function changes induced by new molecules. The model is tested for ten molecules on three different metal surfaces, where it shows excellent agreement with photoelectron spectroscopy data on these systems.