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A Systematic Approach to the Design Optimization of Light‐Absorbing Indenofluorene Polymers for Organic Photovoltaics
Author(s) -
Kirkpatrick James,
Nielsen Christian B.,
Zhang Weimin,
Bronstein Hugo,
Ashraf R. Shahid,
Heeney Martin,
McCulloch Iain
Publication year - 2012
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.201100622
Subject(s) - materials science , photovoltaics , organic solar cell , polymer , photovoltaic system , absorption (acoustics) , x ray photoelectron spectroscopy , spectroscopy , series (stratigraphy) , absorption spectroscopy , copolymer , chemical physics , chemical engineering , optics , chemistry , physics , composite material , paleontology , quantum mechanics , engineering , biology , ecology
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.