Ultrahigh anisotropic carrier mobility in ZnSb monolayers functionalized with halogen atoms.

ABSTRACT: The experimental fabrication of novel two-dimensional ZnSb inspires us to explore the tunability of its fundamental physical properties. In this work, we present the density functional theory simulations on the mechanical, electronic and transport properties of the two-dimensional ZnSb monolayers functionalized with halogen atoms. It is found that the halogen atoms prefer to form ionic bonds with Sb atoms and these ZnSbX (X = Cl, Br and I) monolayers are very flexible with Young's moduli ranging from 24.02 N m^-1 to 30.16 N m^-1 along the armchair and zigzag directions. The pristine ZnSb monolayer sheet exhibits metallic phase while the functionalization can lead to a metal-to-semiconductor transition with band gaps as large as 0.55 eV. The transport study reveals a lar

SUBMITTER: Yang W 

PROVIDER: S-EPMC9493468 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature