Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
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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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Anisotropic Defect Diffusion in Layered CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ Perovskites
Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
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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.