Effect of nitro-substituted ending group on the photovoltaic and photocatalytic performance of non-fullerene acceptors

The Y-series non-fullerene acceptors (NFAs) significantly enhance organic photovoltaic device efficiency, approaching 20 %. Recent studies demonstrate their commendable photocatalytic performance in bulk heterojunction photocatalysis. Chemical modification of end groups emerges as a pivotal way to modulate molecular electrical and optical characteristics, thereby improving the organic solar cells (OSCs) performance. Among Y-series NFAs, 2-(2,3-dihydro-3-oxo-1H-inden-1-ylidene)propanedinitrile (INCN) and its derivatives stand out as the most successful end groups. However, a restricted range of modifying groups, such as the Fluorine atom (–F) and the hydroxyl group (–OH), are currently employed to explore both the photovoltaic and photocatalytic properties of Y-series NFAs, research on other substituents for INCN remains largely unexplored to date. In this study, nitro-substituted end groups were incorporated into the Y6 skeleton, resulting in a new NFA, named Y6-NO. Simultaneously, INCN is incorporated into the Y6 skeleton to create Y6-IN as a reference molecule for simultaneously investigating the photovoltaic and photocatalytic properties of the two NFAs. In organic photovoltaics, Y6-NO, featuring nitro groups, exhibits a red-shifted absorption, lower molecular energy levels, and enhanced electron transport, leading to a superior power conversion efficiency (PCE) of 17.04 % for OSCs, as opposed to 10.45 % for Y6-IN. Conversely, in the photocatalytic hydrogen evolution reaction (HER) for water splitting, the nitro groups in Y6-NO lowers the energy level of the lowest unoccupied molecular orbital (LUMO), resulting in a reduced overpotential when combined with the co-catalyst Pt. Consequently, the HER rate of PM6:Y6-NO nanoparticles (72.2 mmol h−1 g−1) is lower than that of PM6:Y6-IN nanoparticles (108.5 mmol h−1 g−1). This study highlights that through judicious end-group chemical modification, the photovoltaic and photocatalytic properties of the acceptors can be effectively modulated.