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

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 X-ray 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.