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Title: Magnetism of zigzag edge phosphorene nanoribbons

We have investigated, by means of ab initio calculations, the electronic and magnetic structures of zigzag edge phosphorene nanoribbons (ZPNRs) with various widths. The stable magnetic state was found in pristine ZPNRs by allowing the systems to be spin-polarized. The ground state of pristine ZPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges. The magnetism arises from the dangling bond states as well as edge localized π-orbital states. The presence of a dangling bond is crucial to the formation of the magnetism of ZPNRs. The hydrogenated ZPNRs get nonmagnetic semiconductors with a direct band gap. While, the O-saturated ZPNRs show magnetic ground states due to the weak P-O bond in the ribbon plane between the p{sub z}-orbitals of the edge O and P atoms.
Authors:
; ; ; ; ;  [1]
  1. International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China)
Publication Date:
OSTI Identifier:
22303531
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ANTIFERROMAGNETISM; CHEMICAL BONDS; ELECTRONIC STRUCTURE; GROUND STATES; MAGNETIC PROPERTIES; NANOSTRUCTURES; OXYGEN COMPOUNDS; PHOSPHORUS COMPOUNDS; SPIN ORIENTATION