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

Swastibrata Bhattacharyya, Yoshiyuki Kawazoe, Abhishek K. Singh

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1899-1902
Number of pages4
JournalJournal of Nanoscience and Nanotechnology
Volume12
Issue number3
DOIs
Publication statusPublished - 2012 Jul 3

Keywords

  • BN nanoribbon
  • Band gap
  • Edge energy
  • Edge stress
  • Wulff's construction

ASJC Scopus subject areas

  • Medicine(all)

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