Effect of the edge type and strain on the structural, electronic and magnetic properties of the Bnrs

Swastibrata Bhattacharyya, Yoshiyuki Kawazoe, Abhishek K. Singh

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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/Å. 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.

本文言語English
ページ(範囲)1899-1902
ページ数4
ジャーナルJournal of Nanoscience and Nanotechnology
12
3
DOI
出版ステータスPublished - 2012 7 3

ASJC Scopus subject areas

  • 医学(全般)

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