Research Projects

It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics simulations. Our approach is general and can be applied with any standard density-functional simulation package. [more]

Our project aims at obtaining a detailed atomistic understanding of electrochemical interfaces from first principles. [more]

Efficient harvesting of sunlight and (photo-)electrochemical conversion into solar fuels is an emerging energy technology with enormous promise. Such emerging technologies depend critically on materials systems, in which the integration of dissimilar components and the internal interfaces that arise between them determine the functionality. [more]

Defects at interfaces strongly impact the properties and performance of functional materials. In functional nanostructures, they become particularly important due to the large surface to volume ratio. [more]

Multiple Exciton Generation (MEG) is a promising pathway towards surpassing the Shockley-Queisser limit in solar energy conversion efficiency, where an incoming photon creates a high energy exciton, which then decays into multiple excitons. [more]

The wide tunability of the fundamental electronic bandgap by size control is a key attribute of semiconductor nanocrystals, enabling applications spanning from biomedical imaging to optoelectronic devices. At finite temperature, exciton-phonon interactions are shown to exhibit a strong impact on this fundamental property. [more]

Low dimensional electronic systems, featuring charge density waves and collective excitations, are highly interesting from a fundamental point of view. These systems support novel types of interfaces, such as phase boundaries between metals and charge density waves. [more]

Solitonic excitations with topological properties in charge density waves may be used as information carriers in novel types of information processing. [more]

Femtosecond laser pulse sequences offer a way to explore the ultrafast dynamics of charge density waves. Designing specific pulse sequences may allow us to guide the system's trajectory through the potential energy surface and achieve precise control over processes at surfaces. [more]