This paper contains a brief discussion of the role of detailed structural and computational studies, within the general field of organic photovoltaics. We review some of our recent work on poly(3-butylthiophene) (P3BT) and on [6,6]phenyl-C61- butyric acid methyl ester (PCBM). The first is a prototypical hole-transporting material, whose crystal forms I’’ and II were solved by us through the combined use of powder Xray diffraction, electron diffraction and molecular modelling. PCBM is a widely used fullerene derivative with electron-transporting properties. It has a rich polymorphism, which to date remains largely unexplored. Our molecular dynamics simulations have revealed interesting features of its solid-state organization, including that in the amorphous phase.

Materials for organic photovoltaics: insights from detailed structural models and molecular simulations

CASALEGNO, MOSE';BAGGIOLI, ALBERTO;FAMULARI, ANTONINO;MEILLE, STEFANO VALDO;NICOLINI, TOMMASO;RAOS, GUIDO
2012

Abstract

This paper contains a brief discussion of the role of detailed structural and computational studies, within the general field of organic photovoltaics. We review some of our recent work on poly(3-butylthiophene) (P3BT) and on [6,6]phenyl-C61- butyric acid methyl ester (PCBM). The first is a prototypical hole-transporting material, whose crystal forms I’’ and II were solved by us through the combined use of powder Xray diffraction, electron diffraction and molecular modelling. PCBM is a widely used fullerene derivative with electron-transporting properties. It has a rich polymorphism, which to date remains largely unexplored. Our molecular dynamics simulations have revealed interesting features of its solid-state organization, including that in the amorphous phase.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/688999
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