First-principle calculations of phononic, electronic and 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 semiconducting properties. By first principle calculations, we systematically investigate the phononic, electronic and optical properties of $α-$ and $β-$ allotropes of monolayer arsenene/antimonene. We investigate the dynamical stabilities of these four materials by considering the phonon dispersions. The obtained electronic structures reveal the direct band gap of monolayer $α-$As/Sb and indirect band gap of $β-$As/Sb. Significant absorption is observed in $α-$Sb, which can be used as a broad saturable absorber.

17pages, 9 figures