Chemists have studied 9000 copolymer materials to calculate the optimal polymer for making organic photovoltaic solar cells without having to carry out time-consuming tests. Researchers in Ireland and the US used virtual screening to quickly and efficiently identify efficient organic photovoltaic materials.

Their computational approach specifically matches optical excitation energies and excited-state energies to home in on the best copolymer for the job. Their approach uses a “genetic algorithm” to search the chemical space for copolymers with six or eight monomer units that could be synthesised readily. It yielded hundreds of candidate copolymers with predicted efficiencies of more than 8 %, which is the current record for copolymers discovered by experiment.

• Computational Design and Selection of Optimal Organic Photovoltaic Materials
  N. M. O’Boyle, C. M. Campbell, G. R. Hutchison,
  J. Phys. Chem. C 2011.
  DOI: 10.1021/jp202765c