Control of Facet Preference and Stability with Halogen Passivation of CsPbBr₃ Perovskite.

ABSTRACT: Cesium lead bromide perovskite nanocrystals (CsPbX₃, X = Cl, Br, I) have garnered significant attention due to their facile controllable synthesis and remarkable optoelectronic properties. Herein, we reveal the energetics of surfaces to account for the formation preference of surface orientations and terminations through first-principles calculations. Surface energetics, which are difficult to quantitatively measure in experiments, are the underlying thermodynamic indicators that govern the sample morphology, growth direction, and surface stability. For the first time, we establish a hierarchy of surface energy for various surfaces (named as Miller indices-terminations), ordered under the CsBr-rich condition as follows: (001)-CsBr < (100)-Br < (110)-PbBr₂ ≈ (001)-PbBr

SUBMITTER: Cui X 

PROVIDER: S-EPMC12464902 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature