Triangle defect states of hexagonal boron nitride atomic layer: Density functional theory calculations

Li Chang Yin, Hui Ming Cheng, Riichiro Saito

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)

Abstract

Triangle defect states of hexagonal boron nitride (h -BN) atomic layer were studied by a density functional theory calculation. N(B) triangle defect states of h -BN atomic layer with N(B) edge atoms have acceptor (donor) levels. A cohesive energy calculation indicates that the h -BN atomic layer with N triangle defects is more or less stable, respectively, than that with B triangle defects when it is negatively or positively charged, which is consistent with the recent experimental observation of N triangle defects in h -BN atomic layer. Charge population analysis shows that the edge N(B) atoms surrounding the N(B) triangle defect are negatively (positively) charged. Such a charged triangle defects in h -BN may serve as a potential nanolens for electron-beam focusing.

Original languageEnglish
Article number153407
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number15
DOIs
Publication statusPublished - 2010 Apr 15

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Triangle defect states of hexagonal boron nitride atomic layer: Density functional theory calculations'. Together they form a unique fingerprint.

Cite this