Our group investigates promising materials for energy harvesting (solar and thermoelectric energy), energy storage (batteries and hydrogen storage), and photocatalytic applications. The objective is to discover and examine new, inexpensive, and abundant functional materials for future devices.

We employ multiscale modeling techniques including, but not limited to, DFT-based high-throughput materials screening for the identification of new materials, ab-initio calculations for predicting materials fundamental properties, and molecular dynamics (MD) and kinetic Monte Carlo (kMC) simulations for studying the dynamics of systems.

Copper indium gallium diselenide (CIGS) based solar cells are the most efficient among single-junction thin-film solar cells. Although the manufacturing of these solar cells is a well-established technology, CIGS cells are produced only by few companies. To make the production of CIGS modules more attractive for industry, it is crucial to speed up the manufacturing process and to improve the efficiency of cells. The aim of speedCIGS project is to develop robust, competitive, and efficient processes for the industrial production of CIGS modules. The exceptional efficiency of this joint project is the integration of computer-aided theoretical work and experimental studies. This methodology allows for more efficient work in this very complex field. In this respect, our group performs numerical simulations to gain a better understanding of the crystallization process to enable cell manufactures to produce low-price and high-efficient modules.

Another important aim of speedCIGS project is to find novel materials that can be employed in tandem cells. Tandem cells consist of two or more sub cells built by stacking multiple layers on top of each other and are supposed to enhance the efficiency of solar cells dramatically. Our group performs high-throughput materials screening to introduce high-performance materials to be used in tandem cells.