\emph{Ab initio} Study of Diketo-Pyrrolo-Pyrrole Polymers for Photovolta\"ic Applications

ORAL

Abstract

Using density functional theory with the hybrid functional B3LYP, we investigate the electrical and optical properties of polymers made with diketo-pyrrolo-pyrrole. It is found that the value of the band gap can be tuned by varying the number of thiophene units within the polymer. Band structure and time-dependent density functional theory results will also be presented.

*We are grateful to Mario Leclerc for helpful discussion. This work is supported by NSERC. Computational resources were provided by the RQCHP.

–

Authors

  • Simon L\'evesque

    • Departement de physique et Regroupement quebecois sur les materiaux de pointe (RQMP), Universite de Montreal, Canada

  • Jean Fr\'ed\'eric Laprade

    • Departement de physique et Regroupement quebecois sur les materiaux de pointe (RQMP), Universite de Montreal, Canada

  • Michel C\^ot\'e

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