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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

49 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)260-265
Number of pages6
JournalAdvanced Energy Materials
Issue number2
StatePublished - Feb 2012
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2023-01-09
Acknowledged KAUST grant number(s): KUK-C1-013-04
Acknowledgements: This work was in part carried out with financial support from SUPERGEN, EC FP7 Project X10D and EC FP7 Project ONE-P, with support from the Centre for Plastic Electronics at Imperial College and the International Collaborative Research Program of Gyeonggi-do, Korea. JK is a member of the Oxford Centre for Collaborative Applied Mathematics (OCCAM) where his work is supported by Award No. KUK-C1-013-04, made by King Abdullah University of Science and Technology.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • General Materials Science


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