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.
Controlled Growth of Large Grains in CH3NHPbI3 Perovskite Films Mediated by an Intermediate Liquid Phase Without an Antisolvent for Efficient Solar Cells
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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.