Curing Perovskite Photovoltaics With Organic Functional Molecules: Progress, Mechanism, and Prospect

Perovskite solar cells (PSCs) are recognized as the most promising next‐generation photovoltaic technology, whose performance is critically dependent on the quality of the perovskite light‐absorber and synergistic effects among the functional layers. To control and optimize the film quality of PSCs, additives with organic functional groups, especially medicinally derived molecules, have attracted significant attention in recent years due to distinctive advantages, particularly the precision‐targeted design of functional groups, which allows function‐oriented molecular structure screening and modification. Moreover, beyond the perovskite layer, organic functional molecules also play important roles by multiple effects within the carrier transport layers, encapsulation layer, and at the electrode interfaces. This paper details the application of medicinally derived organic functional molecules across different functional layers of PSCs, elucidating their working mechanisms from aspects such as defect passivation, energy level alignment, crystallization regulation, and inhibiting ion migration. Attributed to the diverse functional groups and versatile molecular geometries, these molecules confer the ability to interact with each functional layer at multiple sites through various effects, facilitating multifunctional modification. Notably, with the advantages of mature manufacturing, well‐established structure‐function relationship, extensive database, low toxicity, and biodegradability, the prospects and challenges of interdisciplinary integration of medicinally derived molecules and PSCs are highlighted. Finally, AI‐assisted structure‐function design and prediction, as well as high‐throughput screening system, will also promote a bright future at the interdisciplinary frontier of medicinal chemistry and perovskite photovoltaics.