Abstract

Study on phosphorene nanoribbon was mostly focused on zigzag and armchair structures and no ferromagnetic ground state was observed in these systems. Here, we investigated the magnetic property of tilted black phosphorene nanoribbons (TPNRs) affected by an external electric field. We also studied the edge passivation effect on the magnetism and thermal stability of the nanoribbons. The pure TPNR displayed an edge magnetic state, but it disappeared in the edge reconstructed TPNR due to the self-passivation. In addition, we found that the bare TPNR was mechanically unstable because an imaginary vibration mode was obtained. However, the imaginary vibration mode disappeared in the edge passivated TPNRs. No edge magnetism was observed in hydrogen and fluorine passivated TPRNs. In contrast, the oxygen passivated TPNR was more stable than the pure TPNR and the edge-to-edge antiferromagntic (AFM) ground state was obtained. We found that the magnetic ground state could be tuned by the electric field from antiferromagnetic (AFM) to ferromagnetic (FM) ground state. Interestingly, the oxygen passivated TPNR displayed a half-metallic state at a proper electric field in both FM and AFM states. This finding may provoke an intriguing issue for potential spintronics application using the phosphorene nanoribbons.

Highlights

  • A two-dimensional (2D) material so called black phosphorus has drawn considerable attention owing to a successful exfoliation of few-layer black phosphorus named phosphorene[1,2,3,4] like a graphene

  • In the TPNRO systems, we found the magnetic moment about 2 μB at the edge and this is larger than that found in the zigzag phosphorene naonribbons with oxygen passivation (ZPNRO)[26]

  • The magnetic state was still found in TPNRO and it is stable in oxygen rich condition

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Summary

Introduction

A two-dimensional (2D) material so called black phosphorus has drawn considerable attention owing to a successful exfoliation of few-layer black phosphorus named phosphorene[1,2,3,4] like a graphene This 2D phosphorene layer has a direct band gap and has remarkably anisotropic behavior in electrical and optical properties due to its intrinsic puckered layer atomic structure[5,6,7,8]. Some studies on phosphorene nanoribbons have reported the physical properties regarding the edge passivation[20,21], reconstructions[22,23] and different edge cutting directions[24]. Due to the orthogonal lattice structure of phosphorene, another type of nanoribbon can be obtained by cutting the phosphorene layer at a tilted angle of 54°29 Regarding this tilted phosphorene nanoribbon (TPNR), it will be an interesting issue to investigate the magnetism.

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