Comparing non-fullerene acceptors with fullerene in polymer solar cells: a case study with FTAZ and PyCNTAZ

Abstract

Non-fullerene acceptors (NFAs) are becoming a serious contender to fullerene-based electron acceptors in organic photovoltaics, due to their structural versatility and easily tunable optical and electronic properties. However, NFA-based solar cells often have a decreased short-circuit current (J_sc) and fill factor (FF) compared to their fullerene-based counterparts. Here, we investigate the fundamental causes of this decrease in the performance of solar cells using a non-fullerene acceptor (SF-PDI₂) paired with two polymer donors, FTAZ and PyCNTAZ, compared with their fullerene-based counterparts. Through a number of experimental techniques and morphological studies, we show that the SF-PDI₂-based solar cells suffer from insufficient charge generation, transport, and collection when compared with the PCBM-based solar cells. The SF-PDI₂-based solar cells show increased bimolecular recombination, which, together with other recombination loss mechanisms in these cells, causes a significant decrease in their J_sc and FF. Notably, the less pure domains, low electron mobility (on the order of 10⁻⁵ cm² V⁻¹ s⁻¹), and imbalanced mobility (in regard to the hole mobility) further explain the low FF. On the other hand, the higher open-circuit voltage (V_oc) in the SF-PDI₂ devices is mainly due to the increase in the CT state energy. It is worth mentioning that the PyCNTAZ-based devices show an ultralow charge separation energy (ΔE_CS), close to 0 eV. Our results demonstrate that further increasing the mobility (both of electrons and holes) in these NFA-based solar cells would be a viable approach to further enhance the efficiency of these new types of solar cells, ideally, without losing the high V_oc of such cells.