Field of Expertise: Advanced Material Science | |
Studying Metal-Organic Interfaces with Density-Functional Theory 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. |