About the clean energy project

Background

With oil production peaking in the near future [1], alternative sources of energy will become increasingly important. In order to develop new energy-related technologies, highly engineered materials are needed. In particular, novel designs for solar cells and fuel cells based on organic molecules often require compounds with very specific characteristics to efficiently capture and/or storage energy. In this research, we will combine the computational chemistry expertise of the research group of Prof. Aspuru-Guzik and the large distributed computing power of IBMs World Community Grid to develop a rational approach in the discovery of materials for organic solar cells. Instead of testing and manufacturing some of the potential molecular materials, we will set up a massive number of computational chemistry calculations to scan through a huge collection of molecular candidates. The results of these theoretical calculations will help us to determine whether or not a particular molecule is suitable match for its use in solar cells. By doing so, we see a systematic path towards breakthroughs in performance of solar cells based on organic molecules. Currently, the best reported efficiencies have lingering around 5-6% for the past few years, much lower than the 15% target needed for them to be commercially viable. Our approach, in general, is much comparable to the combinatorial searches that are usually employed for drug discovery, but with an emphasis on the discovery of novel materials.

[1] R. C. Duncan and W. Youngquist, Natural Resources Research, 8, 219 (1999).