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Phosphorene is emerging as a promising 2D semiconducting material with adirect band gap and high carrier mobility. In this paper, we examine the roleof the extrinsic point defects including surface adatoms in modifying theelectronic properties of phosphorene using density functional theory. Thesurface adatoms considered are B, C, N, O and F with a [He] core electronicconfiguration. Our calculations show that B and C, with electronegativity closeto P, prefer to break the sp3 bonds of phosphorene, and reside at theinterstitial sites in the 2D lattice by forming sp2 bonds with the nativeatoms. On the other hand, N, O and F, which are more electronegative than P,prefer the surface sites by attracting the lone pairs of phosphorene. B, N andF adsorption will also introduce local magnetic moment to the lattice.Moreover, B, C, N and F adatoms will modify the band gap of phosphoreneyielding metallic transverse tunneling characters. Oxygen does not modify theband gap of phosphorene, and a diode like tunneling behavior is observed. Ourresults therefore offer a possible route to tailor the electronic and magneticproperties of phosphorene by the adatom functionalization, and provide thephysical insights of the environmental sensitivity of phosphorene, which willbe helpful to experimentalists in evaluating the performance and aging effectsof phosphorene-based electronic devices.

Effects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms