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Serge Beaupré, Michel Belletête, Gilles Durocher and Mario Leclerc Rational Design of Poly(2,7-Carbazole) Derivatives for Photovoltaic Applications Macromolecular Theory and Simulations 20

Article first published online: 8 DEC 2010 | DOI: 10.1002/mats.201000061

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Poly(2,7-carbazole) derivatives are among the best materials actually studied in bulk heterojunction photovoltaic cells with power conversion efficiency exceeding 7%. Knowing the ideal energy levels that are needed to get high PCE and to rapidly screen new promising poly(2,7-carbazole) derivatives, reliable correlations based on DFT measurements and experimental data that can be used to adequately predict the HOMO and LUMO energy levels as well as the band gap are developed. This tool should help to make a rational design of the most promising polymeric candidates.

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