The various challenges in bringing modern approaches of condensed matter theory to real materials are the main motivation for our work. The research in my group is focused on the development of first-principles-based methods to study the fundamental physical properties of emerging materials that are not well understood.
This class is based on molecules in condensed phases and offers great potential as the molecular structure is precisely defined. Changing a single atom may change the physics properties completely. Electronics based on molecular structures is therefore an obvious direction for science. We investigate the process of doping and its connection to charge transport properties. In addition band structure engineering is explored. Our research on electronic, optical and transport properties enjoys several fruitful collaborations.
Excitonic effects are important in absorption spectra of molecular and other materials and govern the physical mechanisms of solar cells based on organic materials. Here excitons may be interconverted between different species and specifically the charge-transfer excitons at interfaces play an important role for the working principle of solar cells. Their strong Coulomb binding makes them interesting objects to study and the coupling to the molecular vibrations adds additional degrees of freedom that we investigate in this research line.
The development of methods and tools to simulate charge carrier transport, polaron transport, and spin transport in complex matter is a main direction of research in the group. This includes also transverse transport phenomena like the Hall effect. The quantum-to-classical transition is of particular interest.