What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI<sub>3</sub>
Mike Pols, Tobias Hilpert, Ivo A. W. Filot, Adri C. T. van Duin, Sofı́a Calero, Shuxia Tao
Abstract
octahedra from corner- to edge- to face-sharing. Importantly, we find that Pb dangling bonds and the lack of steric hindrance of I species are two crucial factors that induce degradation reactions. Finally, we show that the stability of these surfaces can be modulated by adjusting their atomistic details, by either creating additional point defects or merging them to form grain boundaries. While in general additional defects, particularly when clustered, have a negative impact on the material stability, some grain boundaries have a stabilizing effect, primarily because of the additional steric hindrance.
Topics & Concepts
ReaxFFMaterials scienceGrain boundaryMolecular dynamicsPerovskite (structure)Chemical physicsCrystallographic defectCrystalliteDangling bondHalideSteric effectsNanotechnologyCrystallographyComputational chemistryComposite materialInteratomic potentialInorganic chemistryMicrostructureMetallurgyChemistrySiliconStereochemistryPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsQuantum Dots Synthesis And Properties