Strain analysis of black-to-yellow phase transitions in CsPbI₃

Abstract

All-inorganic halide perovskite cesium lead iodide (CsPbI₃) has emerged as a promising semiconductor and optoelectronic material. However, its optically active black phases easily transform into the non-optically active yellow phase, limiting practical applications. Here, strain variations during phase transitions in CsPbI₃ are investigated using a strain/order parameter coupling model, based on lattice parameters measured over the temperature range of 100–650 K. Structural and thermal analyses suggest that the large positive (e₁–e₂) strain is the primary driver responsible for the transformation of black CsPbI₃ into the yellow phase. The impact of this strain on the phase stability of CsPbI₃-based films is further validated by comparing films on different substrates and with varying compositions. Our findings uncover the key metric that determines the phase stability of CsPbI₃, providing insights for the design of stable, optically active all-inorganic halide perovskite.

Keywords

all-inorganic halide perovskite / CsPbI₃ / phase transition / spontaneous strains / stability

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