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

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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,… Click to show full 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.

Keywords: principle calculations; first principle; optical properties; monolayer arsenene; antimonene; arsenene antimonene

Journal Title: Annalen der Physik
Year Published: 2017

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