Mechanism of Interaction of Water above the Methylammonium Lead Iodide Perovskite Nanocluster: Size Effect and Water-Induced Defective States.

ABSTRACT: Water is often viewed as detrimental to organic halide perovskite stability. However, evidence highlights its efficacy as a solvent during organic perovskite liquid synthesis. This paradox prompts an investigation into water's influence on perovskite nanoclusters. Employing first principle calculations and ab initio molecular dynamics simulations, surprisingly, we discover some subsurface layers of methylammonium lead iodide (MAPbI₃) nanoclusters exhibit stronger relaxation than surface layers. Moreover, a strong quantum confinement effect enhances the band gap of MAPbI₃ as the nanocluster size decreases. Notably, the water molecules above MAPbI₃ nanoclusters induce rich localized defect states, generating low-lying shallow states above the valence b

SUBMITTER: Huang J 

PROVIDER: S-EPMC10809753 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature