Modeling of novel metal-oxide materials for photovoltaic applications

Photovoltaic (PV) cells are an efficient mean to convert solar energy into electricity. PV is one of the fastest growing renewable energy sources and shows great promise in countries with enough sun light and in isolated villages. While leading technology is currently silicon based, there is an ongoing effort to find new materials for PV cells. In this research we combine efforts of several experimental and theoretical groups in Israel to do a systematic characterization of a very large set of novel solid state alloys for PV applications. We would initially do theoretical calculations for selected choice of materials and compare our theoretical predictions for the electronic, optical and structural properties to experimental data. At later stages we would initiate high throughput calculations strategies to theoretically predict novel materials (new alloys compositions and new geometrical structures), those predictions are going to be tested by experiment. The experimental setup includes also the formation of nano-crystals and thin films – such structures have properties that are substantially different than the bulk and so an effort would be dedicated to describe also such structures and their possible interfacial effects.

The theoretical and experimental data is going be accessible through a database of properties that would be available to all researchers in the project and later to a wider audience. The main aim of the project is to find new alloys that would allow for cheaper and efficient future PV cells. The project is going to create also a large knowledge base that would have a huge value by itself.