Research Article

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2012, 5(1): 62–72

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

Edge Stability of Boron Nitride Nanoribbons and Its Application in Designing Hybrid BNC Structures

Bing Huang1,, Hoonkyung Lee2, Bing-Lin Gu1, Feng Liu3, and Wenhui Duan1()

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1Department of Physics, Tsinghua University, Beijing 100084, China2Department of Physics, University of California, Berkeley, California 94720, USA3Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USAPresent address: National Renewable Energy Laboratory, Golden, CO 80401, USA

Keywords: Edge stability, boron nitride, nanoribbons, first-principles calculations, hybrid structures
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  • Abstract
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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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Edge Stability of Boron Nitride Nanoribbons and Its Application in Designing Hybrid BNC Structures. Nano Res. 2012, 5(1): 62–72 https://doi.org/10.1007/s12274-011-0185-y

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