Tunable magnetism through edge functionalization in zigzag green phosphorene nanoribbons

Guang Yang, Xihong Peng

Research output: Contribution to journalArticle

Abstract

Ab initio density-functional theory calculations with spin polarization are performed to explore magnetic properties in zigzag green phosphorene nanoribbons (ZGPNRs) with no passivation or edge-saturated by H, OH and O chemical species. It is found that antiferromagnetic order at intra-edges is the most energetically favorable for the pristine and oxygen passivated ribbons, while H- or OH-saturated ZGPNRs show nonmagnetic order. It indicates that edge states arising from the unsaturated bonds are vital for the formation of the magnetic moment in the ZGPNRs. The magnitude of the edge magnetism in the pristine and O-saturated ZGPNRs is comparable to that in zigzag black phosphorene nanoribbons. Electronic band structures, spin densities and spd-orbital projected density of states for the studied pristine and O-passivated ZGPNRs are further analyzed to study their electronic properties. The magnetic and electronic properties discovered in the ZGPNRs may suggest potential applications in future spintronics and electronics.

Original languageEnglish (US)
Article number126672
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Volume384
Issue number26
DOIs
StatePublished - Sep 18 2020

Keywords

  • Antiferromagnetic order
  • Edge states
  • Electronic properties
  • Magnetic moment
  • Magnetic properties
  • Unsaturated bonds
  • Zigzag green phosphorene nanoribbons

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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