Spontaneous dynamical disordering of borophenes in MgB₂ and related metal borides.

ABSTRACT: Layered boron compounds have attracted significant interest in applications from energy storage to electronic materials to device applications, owing in part to a diversity of surface properties tied to specific arrangements of boron atoms. Here we report the energy landscape for surface atomic configurations of MgB₂ by combining first-principles calculations, global optimization, material synthesis and characterization. We demonstrate that contrary to previous assumptions, multiple disordered reconstructions are thermodynamically preferred and kinetically accessible within exposed B surfaces in MgB₂ and other layered metal diborides at low boron chemical potentials. Such a dynamic environment and intrinsic disordering of the B surface atoms present new opportunities

SUBMITTER: Li S 

PROVIDER: S-EPMC8560812 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature