• • The LWEM ML model predicted BMT as an effective passivator; BMT-modified devices achieved a PCE increase from 22.45% to 24.89% under AM 1.5G, a relative improvement of 10.9%, demonstrating the model's predictive power for accelerating material discovery.
• • Under 1000 lux LED indoor lighting, BMT-modified devices reached a PCE of 41.31%, highlighting their potential for powering IoT devices in low-light environments, a key market for indoor photovoltaics.
• • The 'ion-coordination dual-lock' mechanism suppresses non-radiative recombination and facilitates hole extraction, as evidenced by improved V_OC and FF, which are critical for achieving high efficiency and stability.
• • BMT-modified devices exhibited outstanding stability under long-term storage and maximum power point tracking conditions, addressing the commercialization bottleneck of PSCs related to operational lifetime.