Simulation Design of Novel Non-Fluorine Polymers as Electron Transport Layer for Lead-Free Perovskite Solar Cells

Significant progress has been made in the advancement of perovskite solar cells, but their commercialization remains hindered by their lead-based toxicity. Many non-toxic perovskite-based solar cells have demonstrated potential, such as Cs(2)AgBi(0.75)Sb(0.25)Br(6), but their power conversion efficiency is inadequate. To address this issue, some researchers are focusing on emerging acceptor–donor–acceptor’–donor–acceptor (A-DA’D-A)-type non-fullerene acceptors (NFAs) for Cs(2)AgBi(0.75)Sb(0.25)Br(6) to find effective electron transport layers for high-performance photovoltaic responses with low voltage drops. In this comparative study, four novel A-DA’D-A-type NFAs, BT-LIC, BT-BIC, BT-L4F, and BT-BO-L4F, were used as electron transport layers (ETLs) for the proposed devices, FTO/PEDOT:PSS/Cs(2)AgBi(0.75)Sb(0.25)Br(6)/ETL/Au. Comprehensive simulations were conducted to optimize the devices. The simulations showed that all optimized devices exhibit photovoltaic responses, with the BT-BIC device having the highest power conversion efficiency (13.2%) and the BT-LIC device having the lowest (6.8%). The BT-BIC as an ETL provides fewer interfacial traps and better band alignment, enabling greater open-circuit voltage for efficient photovoltaic responses.