Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics.

ABSTRACT: Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic halide perovskites, thus affecting the structural and electronic properties of the perovskites. However, the properties and even the existence of HBs in these perovskites are not well established. In this study, we investigate HBs in perovskites MAPbBr₃ (MA⁺ = CH₃NH₃⁺), FAPbI₃ (FA⁺ = CH(NH₂)₂⁺), and their solid solution with composition (FAPbI₃)_7/8(MAPbBr₃)_1/8, using ab initio molecular dynamics and electronic structure calculations. We consider HBs donated by X-H fragments (X = N and C) of the organic cations and a

SUBMITTER: Garrote-Marquez A 

PROVIDER: S-EPMC10440809 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature