- Oral presentation
- Open Access
De novodesign of molecular wires with optimal properties for solar energy conversion
Journal of Cheminformatics volume 3, Article number: O14 (2011)
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 . To date, however, such so-called molecular wires have typically yielded energy conversion efficiencies of only ~5-6% despite a theoretical maximum of 13% .
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%.
Gunes S, Neugebauer H, Sariciftci NS: Conjugated polymer-based organic solar cells. Chem. Rev. 2007, 107: 1324-1338. 10.1021/cr050149z.
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.
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O’Boyle, N.M., Campbell, C.M. & Hutchison, G.R. De novodesign of molecular wires with optimal properties for solar energy conversion. J Cheminform 3, O14 (2011). https://doi.org/10.1186/1758-2946-3-S1-O14
- Genetic Algorithm
- Solar Cell
- Technological Community
- Conversion Efficiency
- Solar Energy