Diffusion of Alkaline Metals in Two-Dimensional β₁-ScSi₂N₄ and β₂-ScSi₂N₄ Materials: A First-Principles Investigation.

ABSTRACT: The MA2Z4 family represents a class of two-dimensional materials renowned for their outstanding mechanical properties and excellent environmental stability. By means of elemental substitution, we designed two novel phases of ScSi2N4, namely β1 and β2. Their dynamical, thermal, and mechanical stabilities were thoroughly verified through phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and calculations of mechanical parameters such as Young's modulus and Poisson's ratio. Electronic structure analysis using both PBE and HSE06 methods further revealed that both the β1 and β2 phases exhibit metallic behavior, highlighting their potential for battery-related applications. Based on these outstanding properties, the climbing image nudged elastic band (CI-NEB) method was

SUBMITTER: Liu Y 

PROVIDER: S-EPMC12388263 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature