2/25/2011
Rational Design of Poly(2,7-Carbazole) Derivatives for Photovoltaic Applications
(13–18)Macromolecular Theory and Simulations 20 #1 (2011)
Beaupré et al of the Université Laval and  the Université de Montréa, Canada, by using a simple correlation between density functional theory (DFT) theoretical calculations performed on six model compounds (using the repeating unit) and experimental data from the six corresponding polymers, an accurate estimation of the HOMO energy level, the LUMO energy levels, and the band gap of several poly(2,7-carbazole) derivatives was obtained. According to the theoretical data obtained for more than one hundred repeating units, fourteen new copolymers that can be used as p-type materials in bulk heterojunction solar cells were selected and synthesized.  Recently, poly(2,7-carbazole) derivatives have shown promising results when used as an active donor layer in bulk heterojunction photovoltaic cells with power conversion efficiency exceeding 7%. (RDC 2/25/2011)