Half Metallic Behavior in H-Terminated Zigzag BC₂N Nanoribbons

Abstract:

We study structural, stability, electronic and magnetic properties of zigzag-edged BC₂N nanoribbons (ZBC₂NNRs) with H-termination in the view of first principles calculations. Four kinds of edge arrangements are considered, labeled as B-C, N-C, N-B, and C-C. Interestingly, we find these four types of H-terminated ZBC₂NNRs have various electronic structures. The half-metal and semi-metal are obtained depending on the edge atom alignment. The B-C and N-C ZBC₂NNRs with H-termination are half-metals with antiferromagnetic (AFM) ground states. The magnetic moments of the antiferromagnetic (AFM) state always prefer to locate at the ribbon edges. However, the N-B and C-C ZBC₂NNRs show spin-unpolarized semi-metallic behaviors at ground states. Our results suggest that the H-terminated ZBC₂NNRs can be a promising candidate material in nanoelectronics and nanospintronics.

• Periodical: Applied Mechanics and Materials (Volume 864)
• Pages: 30-35
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.864.30
• Online since: April 2017
• Authors: Xiang Xiao, Hong Li*, Jun Tie, Jing Lu
• Keywords: Boron Carbon Nitrogen, Edge Arrangement, First Principles Calculations, Half-Metal, Nanoribbon

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