\emph{Ab initio} Study of Diketo-Pyrrolo-Pyrrole Polymers for Photovolta\&#034;ic Applications

Simon L\&#039;evesque; Jean Fr\&#039;ed\&#039;eric Laprade; Michel C\^ot\&#039;e

\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.

March 18, 2009, 3:18 PM – March 18, 2009, 3:30 PM

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