Magnetism of zigzag edge phosphorene nanoribbons

Journal Article · Mon Sep 15 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4895924· OSTI ID:22303531

Zhu, Zhili; Li, Chong; Yu, Weiyang; Chang, Dahu; Sun, Qiang; Jia, Yu ^[1]

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1. International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China)

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.

• OSTI ID: 22303531
• Journal Information: Applied Physics Letters, Vol. 105, Issue 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
ANTIFERROMAGNETISM
CHEMICAL BONDS
ELECTRONIC STRUCTURE
GROUND STATES
MAGNETIC PROPERTIES
NANOSTRUCTURES
OXYGEN COMPOUNDS
PHOSPHORUS COMPOUNDS
SPIN ORIENTATION