Unified Density Functional Description of Bonding and Interactions at Inorganic/Organic Interfaces (A06)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2013
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 223848855

We use ab-initio methods to provide a microscopic understanding of the atomic and electronic structure at internal interfaces. The project focusses on interfaces between versatile organic building blocks and semiconducting as well as metallic substrates. We specifically aim at providing insight in interlink chemistry of the second organic layer and predicting new interfaces with interesting electronic properties based on the design principles revealed. Our quantitative energy-based analysis method is now broadly applicable to all kinds of interfaces and will guide our investigations. We use mainly density functional theory complemented by accurate wavefunction based methods.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1083: Structure and Dynamics of Internal Interfaces
• Applicant Institution: Philipps-Universität Marburg
• Project Head: Professor Dr. Ralf Tonner-Zech