Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification.

Y-series-based non-fullerene acceptors (NFAs) have achieved significant deliberation by chemists and physicists because the promising optical and photochemical properties associated with high-performance OSCs can be further tuned through end-capped modification. In this work, such modifications of Y-series benzothiadiazole-based NFAs were accomplished theoretically to propose new acceptors for photovoltaic cells (PVCs). The recently synthesized Y-series non-fullerene acceptor m-BTP-PhC6 was taken as a reference acceptor.