Temperature-Induced Phase Transition in 2D Alkylammonium Lead Halide Perovskites: A Molecular Dynamics Study.

ABSTRACT: Molecular dynamics simulations are utilized to unravel the temperature-driven phase transition in double-layered butylammonium (BA) methylammonium (MA) lead halide perovskite (BA)₂(MA)Pb₂I₇, which holds great promise for a wide range of optoelectronics and sensor applications. The simulations successfully capture the structural transition from low to high symmetry phases with rising temperatures, consistent with experimental observations. The phase transition is initiated at two critical interfaces: the first is between the inorganic and organic layers, where the melting of N-H bonds in BA leads to a significant reduction in hydrogen bonding between BA and iodides, and the second is at the interface between the top and bottom organic layers, where the melti

SUBMITTER: Namakian R 

PROVIDER: S-EPMC11363124 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature