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Open Access

De novodesign of molecular wires with optimal properties for solar energy conversion

  • Noel M O’Boyle1Email author,
  • Casey M Campbell2 and
  • Geoffrey R Hutchison2
Journal of Cheminformatics20113(Suppl 1):O14

Published: 19 April 2011


Genetic AlgorithmSolar CellTechnological CommunityConversion EfficiencySolar Energy

The area of organic photovoltaic materials has elicited great interest in both the scientific and technological communities due to its potential to deliver cheap and highly efficient solar cells [1]. To date, however, such so-called molecular wires have typically yielded energy conversion efficiencies of only ~5-6% despite a theoretical maximum of 13% [2].

We present an approach that uses a genetic algorithm to search the space of synthetically accessible molecular wires for those with optimal electronic structures. This approach combines both cheminformatics (SMILES to 3D using OpenBabel) and computational chemistry (semi-empirical calculations using Gaussian09). Using this method, we have found hundreds of candidates with predicted efficiencies over 8% including many with efficiencies over 10%.

Authors’ Affiliations

Analytical and Biological Chemistry Research Facility, University College Cork, Cork, Ireland
Department of Chemistry, University of Pittsburgh, Pittsburgh, USA


  1. Gunes S, Neugebauer H, Sariciftci NS: Conjugated polymer-based organic solar cells. Chem. Rev. 2007, 107: 1324-1338. 10.1021/cr050149z.View ArticleGoogle Scholar
  2. Scharber M, Wuhlbacher D, Koppe M, Denk P, Waldauf C, Heeger A, Brabec C: Design rules for donors in bulk-heterojunction solar cells – Towards 10% energy-conversion efficiency. Adv. Mater. 2006, 18: 789-794. 10.1002/adma.200501717.View ArticleGoogle Scholar


© O’Boyle et al; licensee BioMed Central Ltd. 2011

This article is published under license to BioMed Central Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.