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Title: Edge effects on the electronic properties of phosphorene nanoribbons

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gapmore » of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.« less
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  1. School of Letters and Sciences, Arizona State University, Mesa, Arizona 85212 (United States)
  2. Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States)
  3. (China)
Publication Date:
OSTI Identifier:
22305798
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; CONFINEMENT; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; FERMI LEVEL; NANOSTRUCTURES; PHOSPHORUS COMPOUNDS; SEMICONDUCTOR MATERIALS; TWO-DIMENSIONAL CALCULATIONS