Proceedings of Online nanoGe Fall Meeting 20 (OnlineNFM20)
Publication date: 4th October 2020
Organic solar cells (OSCs) evidence a rapid progress in recent years with the emergence of non-fullerene acceptors (NFAs), reaching a maximum power conversion efficiency (PCE) around 18% and surpasses a PCE below 12% of fullerene based counterparts. The fullerene acceptor PCBM is near-ball shaped and either loosely- or closely- packed in the photoactive layer of OSCs, leaving limited space for structural tuning. The complex chemical structure of A-D-A type NFAs, on the other hand, cast versatile stacking forms among the A, D and side-chain units of NFAs, which further affect their aggregations. Based on molecular dynamics simulations and experimental investigation of optoelectronic properties of NFAs, H aggregation, A-to-A type and A-to-D type J aggregation, A-to-A type and A-to-D type cluster of NFAs has been realized. The H aggregation blue-shifts the absorption spectrum, whilst the J aggregation red-shifts the absorption spectrum and construct three-dimensional p-p stacked network at the molecular level for efficient charge transport. We demonstrate how these different aggregations can be controlled experimentally, in particular the heating and solvent induced aggregation strategies, in different OSC systems. The modulation of molecular stacking and aggregation of NFAs can effectively tune its absorption and optoelectronic properties, and provides a crucial guidance for further developments of high performance OSCs.
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