MATERIALS SCIENCE AND CHEMISTRY

Within this project, the goal is to study and develop novel approaches to boost the performance of thin film solar cells. For this, 3D optical simulation of the photovoltaic devices is performed by discretizing Maxwell’s equations. A sophisticated light management is important to construct thin-film solar cells with optimal efficiency. The light management is based on suitable nano structures of the different layers and materials with optimized optical properties. The design, development and test of new solar cell prototypes with respect to an optimal light management are time consuming processes. For this reason, suitable models and simulation techniques are required for the analysis of optical properties within thin-film solar cells.

The electronic and optical properties of oxide surfaces and nanoparticles can be tuned by attaching specifically tailored organic molecules. This is employed in molecular electronics or when building dye-sensitized solar cells. Such a chemical functionalization is usually done in solution. In this work, advanced molecular dynamics sampling techniques based on a quantum-chemical description of the atomic interactions are used to obtain a fundamental understanding of the chemical reaction mechanisms at such solid-liquid interfaces. The simulations allow to identify the key reaction intermediates and they provide new insights into the important role of the hydrogen-bond network and the mobility of protons at the interface.