US researchers have used computer modeling to identify an organic molecule with useful electrical properties - proof-of-concept for an approach that could soon yield new compounds to harvest solar energy in photovoltaic cells.
Alán Aspuru-Guzik, a theoretical chemist at Harvard University in Cambridge, Massachusetts, and his colleagues, used computational models to screen a family of organic molecules and identify those likely to be the best semiconductors. The team passed the finding to researchers at Stanford University in California, who have now synthesized the molecule and confirmed its properties.
The results are encouraging for Aspuru-Guzik, who, in collaboration with computer giant IBM, is using the same computational tools to screen some 3.5 million organic molecules in the search for a new generation of flexible and lightweight solar cells. His team plans to publish the structures of the 1,000 molecules with the most useful calculated properties, in an effort to help bench chemists focus on the best structures to synthesize.
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