Field of Expertise: Advanced Material Science

Studying Metal-Organic Interfaces with Density-Functional Theory
David A. Egger, Georg Heimel, Egbert Zojer
Institute of Solid State Physics
14:40 - 15:00 Thursday 24 October 2013 HS II, Alte Technik

Understanding the phenomena occurring at interfaces between different materials is of fundamental importance in science and technology. In this presentation, I will focus on interfaces between metals and organic semiconductors, where our group aims to establish a fully microscopic picture of the relevant interfacial effects. In particular, we are interested in the electronic properties of metal-organic interfaces, which we study by means of atomistic simulations on the basis of density-functional theory. Results of our recent work – including the simulation of complex metal-organic hybrid systems and molecular electronic devices – will illustrate that a priori unexpected findings can be understood once microscopic insight for the relevant interfacial processes is available.