Abstract Inverted perovskite solar cells (PSCs) face challenges in hole‐transport layer (HTL) uniformity and buried interface defect passivation. To address these issues, we introduce 4‐(methylthio)benzhydrazide (MTBH) as a triple‐functional modifier for self‐assembled monolayers (SAMs)/perovskite to enhance the performance of inverted PSCs. MTBH simultaneously optimizes the 4‐(3,6‐dimethyl‐9H‐carbazol‐9‐yl)butylphosphonic acid (Me‐4PACz) SAMs and passivates perovskite defects through ternary synergistic interactions: (1) P═O→S‐C coordination between Me‐4PACz and MTBH improves SAMs ordering and energy‐level alignment; (2) N─H⋯I − hydrogen bonding passivates iodine vacancies; (3) C═O→Pb 2+ coordination repairs undercoordinated lead defects. These interactions regulate perovskite crystallization kinetics, inducing a “fast nucleation‐slow growth” mode that yields high‐quality films with reduced residual stress (18.0 MPa versus Control's 60.1 MPa) and suppressed grain‐boundary defects. Consequently, MTBH‐incorporated devices achieve a champion power conversion efficiency (PCE) of 26.29% (versus 23.62% for control) with a high fill factor (FF: 84.94%) and open‐circuit voltage ( V OC : 1.19 V). The devices also exhibit exceptional stability, retaining 93.76% PCE after 2000 h in ambient air and 98.0% after 470 h of maximum power point tracking.
Wang et al. (Wed,) studied this question.
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