Disorder to order: how halide mixing in MAPbI_3-xBr_x perovskites restricts MA dynamics.

ABSTRACT: Mixed-halide lead perovskites are of particular interest for the design of tandem solar cells currently reaching record efficiencies. While halide phase segregation upon illumination of mixed perovskites is extensively studied, the effect of halide disorder on A cation dynamics is not well understood, despite its importance for charge carrier diffusion and lifetime. Here, we study the methylammonium (MA) reorientational dynamics in mixed halide MAPbI_3-xBr_x perovskites by a combined approach of experimental solid-state NMR spectroscopy and molecular dynamics (MD) simulations based on machine-learning force-fields (MLFF). ²⁰⁷Pb NMR spectra indicate the halides are randomly distributed over their lattice positions, whereas PXRD measurements show

SUBMITTER: Fykouras K 

PROVIDER: S-EPMC10294545 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature