One of the fundamental questions in materials science is how to control material properties by changing their structure and composition. Functional properties include electronic conductivity, optical absorption, and surface adsorption. For example, in photoelectrochemical cells, solar energy is absorbed by semiconductor electrodes. Later charge carriers transport through the electrodes towards the surface. At the surface, adsorbents are converted into chemicals, such as fuel. Hence, with this device, solar energy is converted into fuel. The performance of this energy converting device critically depends on the material composition.

The group will develop and use theory, mainly quantum mechanics, to characterize material properties. We will study various materials, including metals and semiconductors. Projects will include improving electronic conductivity, surface adsorption studies, enhancing material stability, electro-chemical catalysis studies, indentifying interface structure, and work function calculations. The ultimate goal is to understand material functionality from the atomic scale, to utilize this knowledge to explain or complement experimental findings, and to discover new materials that can function better.

Several theoretical and computational techniques will be used, including wave packet dynamics and start-of-the-art ab-initio calculations. Advanced ab-initio techniques involve various flavors of density functional theory and configuration interaction methods.