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

Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O, and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp{sup 3} bonds of phosphorene and reside at the interstitial sites in the 2D lattice by forming sp{sup 2} like bonds with the native atoms. 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, and F adsorption will also introduce local magnetic moment to the lattice. Moreover, B, C, N, and F adatoms will modify the band gap of phosphorene, yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization and provide themore » physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices.« less
Authors:
;  [1] ;  [2]
  1. Department of Physics, Michigan Technological University, Houghton, Michigan 49931 (United States)
  2. U.S. Army Research Laboratory, Weapons and Materials Research Directorate, ATTN: RDRL-WM, Aberdeen Proving Ground, Maryland 21005-5069 (United States)
Publication Date:
OSTI Identifier:
22398972
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; AGING; ATOMS; BORON; CARBON; CARRIER MOBILITY; DENSITY FUNCTIONAL METHOD; ELECTRONEGATIVITY; ELECTRONIC EQUIPMENT; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; OXYGEN; PHOSPHORUS; POINT DEFECTS; SEMICONDUCTOR MATERIALS; SURFACES; TUNNEL EFFECT