An ab-initio study of blue phosphorene monolayer: Electronic, vibrational and optical properties

Recently, group-V two-dimensional (2D) monolayer elements, notably the novel allotropes of anti-monene and phosphorene have fascinated emergent attention. Motivated by this, first principles calcu-lations have been employed to investigate electronic, vibrational and optical properties of blue phosphorene (BP). Unlike graphene and black phosphorene, blue phosphorene demonstrates a wide fun-damental indirect band gap of 2.07 eV between M to K point. The phonon dispersion curve shows dynam-ical stability of the monolayer. We have also calculated optical properties of blue phosphorene. Our observations suggest that absorption process begins in visible (VIS) region, but peaks in ultraviolet (UV) region at the energy range of 7.39-9.33 eV. The maximum reflectivity arises up to 35% at 9.57 eV. The outcome concludes that blue phosphorene is a prominent material for optoelectronic applications. (c) 2020 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the Recent Advancements in Materials science And Nanotechnology conference.