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Heuristic approaches to the optimization of acceptor systems in bulk heterojunction cells: a computational study

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Abstract

A computational protocol combining a heuristic search based on genetic algorithms (GAs) and quantum chemistry methods is implemented and applied to a family of acceptor compounds based on the 9,9′-bifluorenylidene backbone, to be coupled with the poly-3(hexylthiophene) polymer (donor) in a bulk heterojunction solar cell. Highly performing candidates are generated via GA from an initial generation, after a number of iterations (i.e., new generations), under the selective pressure of electronic constrains calculated at density functional theory level. The combination of heuristic search techniques and advanced electronic structure methodologies for characterization seems to be amenable to further applications in the field of molecular design.

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Acknowledgments

This work is supported by Ministero dell’Istruzione, Università e Ricerca (MIUR), grant 2008J9RNB3 PRIN 2008 TIME and by the University of Padova, grant STPD08RCX5 “Progetto Strategico” HELIOS.

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Authors and Affiliations

  1. Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo 1, 35131, Padua, Italy

    Silvia Carlotto, Laura Orian & Antonino Polimeno

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  1. Silvia Carlotto
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  2. Laura Orian
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  3. Antonino Polimeno
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Correspondence to Antonino Polimeno.

Additional information

Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.

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Carlotto, S., Orian, L. & Polimeno, A. Heuristic approaches to the optimization of acceptor systems in bulk heterojunction cells: a computational study. Theor Chem Acc 131, 1191 (2012). https://doi.org/10.1007/s00214-012-1191-1

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