Organo-sulfur chemistry in perovskite solar cells: fundamentals to functional strategies

초록

The rapid evolution of metal-halide perovskite solar cells (PSCs) has stimulated intense interest in molecular engineering approaches to overcome persistent limitations in stability, defect tolerance, and interfacial energy losses. Their unique electronic configuration, strong affinity for Pb2+ ions, tunable molecular structures, and ability to modulate crystallization kinetics, along with their inherent moisture resistance, collectively enable multifunctional roles in perovskite engineering. This review systematically explores organo-sulfur chemistry in PSCs, spanning from fundamental principles to applied functional strategies. We first elucidate the electronic and coordination characteristics of sulfur-containing compounds and their implications for defect passivation, ion migration suppression, and stability. Subsequently, we examine the necessity and scope of organo-sulfur materials in PSCs, followed by critical evaluations of pure sulfur cation-based perovskites, additive-assisted crystallization engineering, mixed-cation and mixed-dimensional perovskite engineering, and interfacial modification strategies at charge transport/perovskite contacts. Special attention is given to the charge-transport capability of organo-sulfur compounds (small molecules and polymers), enabling their potential utilization. Collectively, this review establishes a comprehensive structure–property–performance correlation, highlights the key challenges, and outlines future directions and strategic opportunities for advancing sulfur-engineered PSCs. The insights provided herein aim to accelerate the development of highly efficient, durable, and scalable perovskite photovoltaic technologies by harnessing the capabilities of organo-sulfur chemistry. This journal is © The Royal Society of Chemistry, 2026.

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