Reactive MD simulations of mixed halide perovskites find that Br-induced strain propagates up to 2 nm and stabilizes the cubic phase at low Br concentrations by changing octahedra dynamics.
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
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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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Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations
Reactive MD simulations of mixed halide perovskites find that Br-induced strain propagates up to 2 nm and stabilizes the cubic phase at low Br concentrations by changing octahedra dynamics.
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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.