ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2023
Structural Dynamics Descriptors for Metal Halide Perovskites.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide.Journal of the American Chemical Society · 2026Article
- Machine Learning-Driven Advances in Perovskite Materials and Solar Cells.Nanomaterials (Basel, Switzerland) · 2026Review
- Precessional Dynamics of Octahedra in CsPbBrJournal of chemical theory and computation · 2026Article
- Machine Learning Potentials for Inorganic and Hybrid Lead Halide Perovskites: From Phase Stability to Defects and Interfaces.ACS applied materials & interfaces · 2026Review
- Lattice distortion leads to glassy thermal transport in crystalline CsProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Electronic Consequences of the Formation of Local Tilting in Halide Perovskites.The journal of physical chemistry letters · 2025Article
- Dynamic nanodomains dictate macroscopic properties in lead halide perovskites.Nature nanotechnology · 2025Article
- Picosecond Lifetimes of Hydrogen Bonds in the Halide Perovskite CHThe journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- Phase Transitions, Dielectric Response, and Nonlinear Optical Properties of Aziridinium Lead Halide Perovskites.Chemistry of materials : a publication of the American Chemical Society · 2023Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature. Understanding the local and average structures continues to be challenging for both modeling and experiments. Here, we report the quantitative analysis of structural dynamics in time and space from molecular dynamics simulations of perovskite crystals. The compact descriptors provided cover a wide variety of structural properties, including octahedral tilting and distortion, local lattice parameters, molecular orientations, as well as their spatial correlation. To validate our methods, we have trained a machine learning force field (MLFF) for methylammonium lead bromide (CH
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