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.
AMS 2022, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
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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.