Structural Dynamics Descriptors for Metal Halide Perovskites.

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

SUBMITTER: Liang X 

PROVIDER: S-EPMC10544022 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature