Sciences Naturelles et de l'Ingénieur

Physico-chemical processes at surfaces and in solution

This research program is centered on the simulation of processes of interest to the science of photovoltaic materials and to the capture and storage of carbon dioxide. CdTe-based photovoltaic modules have recently entered mass production and appear to offer a unique alternative to traditional expensive silicon-based solar cells. Still, intense research is on-going to improve on the efficiency of the solar cells and reduce further the cost by optimizing process techniques. It is general belief that a better knowledge of the fundamental properties of the materials is needed for progress to be made. Surprisingly, also in view of the high versatility of CdTe in diverse technologies, this knowledge is very limited. The scope of this project is to provide new and quantitative information on the microscopic behavior of CdTe and the CdTe/CdS interface with advanced computer simulation. This task is challenging because it involves the setting up of reliable atomistic models, the establishing of an accurate framework for the description of the dominant interactions, and the possibility to simulate and quantitatively characterize dynamical processes that accompany growth or deposition or interface formation. Large-scale simulations, both in size and time, are mandatory.