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A Non-Fullerene Acceptor with Enhanced Intermolecular π-Core Interaction for High-Performance Organic Solar Cells.

Understanding the molecular structure and self-assembly of thiadiazole-derived non-fullerene acceptors is very critical for elucidating the origin of their extraordinary charge generation and transporting properties that enables high power conversion efficiencies to be achieved in these systems. A comprehensive crystallographic study on a state-of-the-art NFA, Y6, and its selenium analog, CH1007 has been conducted which revealed the face-to-face π-core interaction induced by benzo[2,1,3]thiadiazole S-N containing moieties plays a significant role in governing the molecular geometries and unique packing of Y6 and CH1007 to ensure their superior charge-transporting properties. Moreover, benefited from the red-shifted optical absorption via selenium substitution, photovoltaic devices based on PM6:CH1007:PC71BM ternary blend delivered an exceptionally high Jsc of 27.48 mA/cm2 and a PCE of 17.08%.