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Structural, electronic, and magnetic properties of zigzag-edged BN nanoribbons with 558-type line defects

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Abstract The 558-type line defect is introduced into zigzag-edged BN nanoribbons (ZBNNRs), similar to that be found in graphene, and the structural, electronic, and magnetic properties for such defective ZBNNRs… Click to show full abstract

Abstract The 558-type line defect is introduced into zigzag-edged BN nanoribbons (ZBNNRs), similar to that be found in graphene, and the structural, electronic, and magnetic properties for such defective ZBNNRs are investigated systematically. It shows that they are highly stable. In the nonmagnetic state, the metallic property of ZBNNRs remains unchanged regardless of the defect positions, but different defect positions give rise to different influences on the total DOS and PDOS at the Fermi level. Interestingly, in the magnetic state, the thermal stability of magnetism is enhanced greatly when the line defect appears at most positions, even comparable with room temperature. When the line defect position shifts from the B-edge to the N-edge, the transition from the half-metal to the magnetic semiconductor or spin unpolarized semiconductor is induced. And also, the response of defect ribbons to an in-plane transverse electric field is essentially different from defect-free ribbons, and the half-metallic feature can be enhanced by an electric field for the line defect introduced into certain positions in a ribbon.

Keywords: line defect; line; edged nanoribbons; type line; zigzag edged; 558 type

Journal Title: Organic Electronics
Year Published: 2017

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