Electronic structure study of Diketo-Pyrrolo-Pyrrole Polymers for Photovoltaic Applications

ORAL

Abstract

Using density-functional theory, we investigate the electronic properties of polymers that contain diketo-pyrrolo-pyrrole (DPP) in the repeating units. We will present our calculated results for the band gap and LUMO energy levels that can be related to the measured optical gap and electron affinity. Some of the polymers studied have LUMO energy similar to the C70-PCBM, or even lower, making them promising candidates for electron transport in organic photovoltaic devices. The homopolymer of DPP is predicted to have a band gap around 1.2 eV and shows a good dispersion of the conduction band, suggesting it should be a good charge carrier.~Finally, we use approximations of the quantum field theory of many-body systems to get more accurate results and obtain the absorption spectrum of some polymers.

*We are grateful to Mario Leclerc, Matteo Giantomassi, Fabien Bruneval and Simon Pesant for helpful comments. This work is supported by NSERC and FQRNT. Computational resources were provided by the RQCHP.

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Authors

  • Simon Levesque

    • Universite de Montreal et regroupement quebecois sur les materiaux de pointes (RQMP)

  • Paolo E. Trevisanutto

    • Universite de Montreal et regroupement quebecois sur les materiaux de pointes (RQMP)

  • Jean Frederic Laprade

    • Universite de Montreal et regroupement quebecois sur les materiaux de pointes (RQMP)

  • Michel C\^ot\'e

    • Universite de Montreal
    • Deparement de Physique, Universite de Montreal
    • Departement de physique, Universite de Montreal
    • Universite de Montreal et regroupement quebecois sur les materiaux de pointes (RQMP)
    • University of Montreal
    • D\'epartement de Physique and Regroupement qu\'eb\'ecois sur les mat\'eriaux de pointe (RQMP), Universit\'e de Montr\'eal, Canada