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 Bi 2 Te 3 and Sb 2 Te 3 , 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