A Systematic Approach to the Design Optimization of Light-Absorbing Indenofluorene Polymers for Organic Photovoltaics

James Kirkpatrick, Christian B. Nielsen, Weimin Zhang, Hugo Bronstein, R. Shahid Ashraf, Martin Heeney, Iain McCulloch

Research output: Contribution to journalArticlepeer-review

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The synthesis and optimization of new photovoltaic donor polymers is a time-consuming process. Computer-based molecular simulations can narrow the scope of materials choice to the most promising ones, by identifying materials with desirable energy levels and absorption energies. In this paper, such a retrospective analysis is presented of a series of fused aromatic push-pull copolymers. It is demonstrated that molecular calculations do indeed provide good estimates of the absorption energies measured by UV-vis spectroscopy and of the ionization potentials measured by photoelectron spectroscopy in air. Comparing measured photovoltaic performance of the polymer series to the trend in efficiencies predicted by computation confirms the validity of this approach. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageEnglish (US)
Pages (from-to)260-265
Number of pages6
JournalAdvanced Energy Materials
Issue number2
StatePublished - Jan 9 2012
Externally publishedYes

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