Research: Next-Generation Photovoltaic Technologies

Computational modeling of polymers for solar cells

Modeling polymer properties on a supercomputer provides a deeper understanding of their properties and provides targets to experimentalists.

The polymers that can be used in organic solar cells have virtually limitless variations in structure. It would be impossible for chemists to synthesize every possible polymer to determine which are associated with the best performance. Also, because of the complex interplay between numerous factors in an actual solar cell, deciphering the relative importance of each factor is extremely challenging. Computational modeling can provide valuable insights into how structural changes to a polymer might affect its properties or even which polymers could be expected to have the most desirable properties. Argonne researchers are able to explore many polymer variants simultaneously by taking advantage of supercomputer resources.

References

• J. Phys. Chem. B 113 (2009) 6215
• J. Phys. Chem. B 112 (2008) 8891

More

• Argonne's Center for Nanoscale Materials Theory and Modeling Facilities

March 2010