ERC Group on Organic Functional Materials and Molecular Interactions

Group leader: Dr. Alexandre Tkatchenko

Group Members

Mission and Research Topics

The research activities of the group focus on the understanding of fundamental properties of various functional materials. These include organic molecules and their hybrid interfaces, nanoscale molecular complexes, and organic molecular crystals. We are also interested in modifications of their properties by metal doping and by introducing metal junctions. Special interest lies in understanding the intriguing electronic states at the interfaces of these complexes as well as electron-vibration coupling and polaronic effects.

We use various first-principles approaches (density-functional as well as many-body electronic structure theory) in the context of multi-scale modeling, aiming at a description of the functional properties of these complexes. Accurate consideration of covalent, electrostatic, and dispersion (van der Waals) interactions are critical for capturing key features of these materials.

Based on such basic understanding, we discuss how functional materials may be designed for example for energy storage, fuel cells, photovoltaics, and electronic devices.

We combine ideas from quantum chemistry, density-functional theory, and statistical mechanics to develop a hierarchy of efficient approximations for an accurate treatment of molecular interactions. These methods are applied to a range of systems of interest in biology, chemistry, and physics.



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