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 Bi2Te3 and Sb2Te3, 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.
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