Bhattacharyya, Swastibrata and Kawazoe, Yoshiyuki and Singh, Abhishek K (2012) Effect of the Edge Type and Strain on the Structural, Electronic and Magnetic Properties of the BNRs. In: Journal of Nanoscience and Nanotechnology, 12 (3). pp. 1899-1902.
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We present the effect of edge structures on the edge energy and stress of BN nanoribbons. Ab initio density functional calculations show that the armchair edge is lower in energy than the zigzag edge by 0.43 eV/angstrom. Both types of the edges are under the compressive stress. The zigzag edges are mechanically more stable than the armchair edges. Based on the calculated edge energies, the equilibrium shape of the BN flakes are found to be regular hexagonal, and dominated by the armchair edges. The zigzag ribbons are found to be half-metallic, whereas the armchair ribbons are semiconducting.
| Item Type: | Journal Article |
|---|---|
| Publication: | Journal of Nanoscience and Nanotechnology |
| Publisher: | American Scientific Publishers |
| Additional Information: | Copyright of this article is belongs to American Scientific Publishers. |
| Keywords: | BN Nanoribbon;Edge Energy;Edge Stress;Band Gap;Wulff's Construction |
| Department/Centre: | Division of Chemical Sciences > Materials Research Centre |
| Date Deposited: | 23 Jul 2012 12:16 |
| Last Modified: | 23 Jul 2012 12:18 |
| URI: | http://eprints.iisc.ac.in/id/eprint/44812 |
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