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Edge stability of boron nitride nanoribbons and its application in designing hybrid BNC structures

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Abstract

First-principles investigations of the edge energies and edge stresses of single-layer hexagonal boron nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are under compressive edge stress while zigzag BNNRs are under tensile edge stress, due to the edge reconstruction effect and edge coulomb repulsion effect. The intrinsic spin-polarization and edge saturation play important roles in modulating the edge stability of BNNRs. The edge energy difference between BN and graphene can be used to guide the design of specific hybrid BNC structures as the hybrid BNC systems prefer the low-energy edge configurations: In an armchair BNC nanoribbon (BNCNR), BN domains are expected to grow outside of C domains, while the opposite occurs in a zigzag BNCNR. More importantly, armchair BNCNRs can reproduce unique electronic properties of armchair graphene nanoribbons (GNRs), which are expected to be robust against edge functionalization or disorder. Within a certain range of C/BN ratios, zigzag BNCNRs may exhibit intrinsic half-metallicity without any external constraints. These diverse electronic properties of BNCNRs may offer unique opportunities to develop nanoscale electronics and spintronics beyond individual graphene and BN. More generally, these principles for designing BNC can also be extended to other hybrid nanostructures.

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  1. Bing Huang

    Present address: National Renewable Energy Laboratory, Golden, CO, 80401, USA

Authors and Affiliations

  1. Department of Physics, Tsinghua University, Beijing, 100084, China

    Bing Huang, Bing-Lin Gu & Wenhui Duan

  2. Department of Physics, University of California, Berkeley, California, 94720, USA

    Hoonkyung Lee

  3. Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah, 84112, USA

    Feng Liu

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  1. Bing Huang
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  2. Hoonkyung Lee
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Correspondence to Wenhui Duan.

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Huang, B., Lee, H., Gu, BL. et al. Edge stability of boron nitride nanoribbons and its application in designing hybrid BNC structures. Nano Res. 5, 62–72 (2012). https://doi.org/10.1007/s12274-011-0185-y

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  • DOI: https://doi.org/10.1007/s12274-011-0185-y

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