Organic-Inorganic Metal Halide Perovskites: Toward Stability, Chirality, and AI-Guided Discovery

有机-无机金属卤化物钙钛矿:迈向稳定性、手性和人工智能引导的发现

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Abstract

Organic-inorganic metal halide perovskites (OIMHPs) are rapidly emerging as a versatile class of hybrid semiconductors, driven in part by the development of next-generation solar cells based on metal halide perovskites. By integrating the structural flexibility of organic components with the inorganic lattices, OIMHPs offer unprecedented opportunities for designing materials with tailored optoelectronic functionality, stability, photophysics, and spintronic properties. In this outlook, we highlight three frontier directions shaping the future of low-dimensional OIMHPs: (i) incorporation of conjugated cations to tune charge transport, energy alignment, and stability, (ii) introduction of chirality to enable chiral-induced spin selectivity and spintronic devices, and (iii) application of artificial intelligence to accelerate structure prediction and discovery. Lastly, we also outline critical challenges, including the need for standardized stability benchmarks, spin functionality, and robust data sets for machine learning. Addressing these challenges will not only advance OIMHP chemistry but also unlock transformative applications spanning photovoltaics, spintronics, and photoelectrocatalysis.

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