Compression Eliminates Charge Traps by Stabilizing Perovskite Grain Boundary Structures: An Ab Initio Analysis with Machine Learning Force Field.

Grain boundaries (GBs) play an important role in determining the optoelectronic properties of perovskites, requiring an atomistic understanding of the underlying mechanisms. Strain engineering has recently been employed in perovskite solar cells, providing a novel perspective on the role of perovskite GBs. Here, we theoretically investigate the impact of axial strain on the geometric and electronic properties of a common CsPbBr

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© 2024 The Authors. Published by American Chemical Society.

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The authors declare no competing financial interest.