Computational studies of charge transfer in organic solar photovoltaic cells: A review

•Charge transfer excitations in porphyrin–fullerene complexes have been reviewed.•An overview of quantum chemical methods relevant to describe charge transfer excitations is provided.•Description of important factors that influence photophysical properties of porphyrin–fullerene complexes is given.

Photoinduced charge transfer (CT) is a fundamental process that determines the overall energy conversion efficiency of organic solar photovoltaic cells (OPVs). This review focuses on the advantages and pitfalls of theoretical/computational methods available to describe CT excitations in donor–acceptor (D–A) complexes. Studies of porphyrin–fullerene constructs as model D–A systems will be used to illustrate progress in this area.