EPJ Web of Conferences 33, 02002 (2012)
https://doi.org/10.1051/epjconf/20123302002

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

¹ Dipartimento di Chimica, Materiali e Ing. Chimica .“G. Natta.”, Politecnico di Milano, via L. Mancinelli 7, 20131, Milano, Italy
² Research Center for Non-Conventional Energies, ENI Istituto Donegani, via G. Fauser 4, 28100, Novara, Italy

^a e-mail: guido.raos@polimi.it

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.