Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms
- Department of Physics, Michigan Technological University, Houghton, Michigan 49931 (United States)
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 the 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.
- OSTI ID:
- 22398972
- Journal Information:
- Applied Physics Letters, Vol. 106, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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