▎ 摘　　要

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.