Physics – Condensed Matter – Materials Science
Scientific paper
2009-11-02
Physics
Condensed Matter
Materials Science
Scientific paper
Using density-functional theory with the hybrid functional B3LYP, we investigate the electronic properties of polymers with diketo-pyrrolo-pyrrole (DPP) unit. We note that some of the polymers studied have LUCO 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.
Cote Michel
Laprade Jean Frédéric
Lévesque Simon
Trevisanutto Paolo E.
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