Molecular Engineering of Ionization-Responsive Self-Assembled Hole-Transport Materials for High-Performance Inverted Perovskite Solar Cells

Self-assembled hole-transporting materials (HTMs) offer considerable potential for perovskite solar cells (PSCs). However, interfacial optimization is critical for high performance. Twisted donor-acceptor-donor HTMs incorporating double anchoring groups were developed to improve energy alignment and defect passivation. Ionization was observed to enhance interfacial interactions and wettability, facilitate nucleation, and suppress recombination, resulting in a 20.28% efficiency for ionic HTM XYC108. These findings highlight the potential of ionized SAM-based HTMs for efficient inverted PSCs.