Graphene-based acceptor molecules for organic photovoltaic cells: a predictive study identifying high modularity and morphological stability

Abstract

Ideal donor:acceptor pairs are required to improve organic photovoltaic lifetimes and efficiencies. Here an idealized donor:acceptor for organic solar cells is predicted. Circular and triangular graphene-based hexabenzocoronenes are shown, in conjunction with the energetically well-placed poly(3-oxypentylthiophene), to provide requisite HOMO/LUMO levels for efficient charge transfer through columnar structures and hole/electron extraction. Circular hexabenzocoronenes are furthermore adaptable to energy-level modulation by targeted substitutions.