ReaxFF MD simulations show CsPbI3 surfaces degrade by progressive PbIx octahedra reconfiguration from corner- to edge- to face-sharing, with stability trends matching experiments and some grain boundaries providing stabilization via added steric hindrance.
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What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$
ReaxFF MD simulations show CsPbI3 surfaces degrade by progressive PbIx octahedra reconfiguration from corner- to edge- to face-sharing, with stability trends matching experiments and some grain boundaries providing stabilization via added steric hindrance.