Fluctuating hybrid electrokinetic/hydrodynamic description of mixed electronic/ionic transport

The concept of charge carrier hopping is a long-established tool in solid state physics and is successfully applied to transport in semiconductors or to explain transport in solar cells. In the case where an electrolyte solution is in contact with a semiconductor, the dynamics of both the mobile ionic species as well as of electrons and holes is strongly coupled. The aim of this theoretical project is to develop a coupling method that describes simultaneously the coupled ionic/electronic transport based on kinetic Monte Carlo and Molecular Dynamics simulations. On the microscopic site this will be benchmarked against ab-initio simulations whereas mesoscopic properties shall be derived by embedding the transport behaviour in a continuum description. The project involves active exchange with other groups in the GRK and especially with Martijn Kemerink. A longer research stay in Heidelberg is thus planned.