First‐principle calculations of optical properties of monolayer arsenene and antimonene allotropes

Abstract

Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi2Te3 and Sb2Te3, which displays novel semiconducting properties. By first‐principle calculations, we systematically investigate the electronic and optical properties of α‐ and β‐allotropes of monolayer arsenene/antimonene. The obtained electronic structures reveal that the direct band gap of α‐arsenene/antimonene is much smaller than the indirect band gap of their β‐counterpart, respectively. Significant absorption is observed in α‐antimonene, which can be used as a broad saturable absorber. For β‐arsenene/antimonene, the reflectivity is low and the absorption is negligible in the visible region when the polarization along the out‐plane direction, indicating that β‐arsenene/antimonene are polarizationally transparent materials.image