Temperature-Dependent Chirality in Halide Perovskites.

ABSTRACT: With the use of chiral organic cations in two-dimensional metal halide perovskites, chirality can be induced in the metal halide layers, which results in semiconductors with intriguing chiral optical and spin-selective transport properties. The chiral properties strongly depend upon the temperature, despite the basic crystal symmetry not changing fundamentally. We identify a set of descriptors that characterize the chirality of metal halide perovskites, such as MBA₂PbI₄, and study their temperature dependence using molecular dynamics simulations with on-the-fly machine-learning force fields obtained from density functional theory calculations. We find that, whereas the arrangement of organic cations remains chiral upon increasing the temperature, the inorganic framewo

SUBMITTER: Pols M 

PROVIDER: S-EPMC11318036 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature