Energetics of hexagonal boron nitride nanostructures : Edge dependence and truncation effects

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

17 Scopus Citations
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Detail(s)

Original languageEnglish
Pages (from-to)6734-6740
Journal / PublicationNanoscale
Volume9
Issue number20
Publication statusPublished - 28 May 2017

Abstract

The energetics and morphology of pristine hexagonal boron nitride (h-BN) nanosheets are investigated based on a self-consistent-charge density functional tight binding (SCC-DFTB) method. An energy decomposition ansatz based on dangling bond counting is proposed for analysing the energetics of triangular h-BN nanosheets. An unambiguous order of the edge energy of several kinds of edges is obtained: N-terminated zigzag edges have the least energy, armchair edges with alternating B and N atoms have more energy and B-terminated zigzag edges have the most energy. Besides, rhombic h-BN nanosheets with truncated edges are proved to be energetically preferable, consistent with the experimental observation of truncated triangular domains. However, only when the truncation is moderate does it play a favourable role in the energetic stability of h-BN nanosheets. Furthermore, the ratio of the number of B-N bonds on the edges to the number of those in the interior can be a predictor of the energetic stability of a nanosheet. Our calculations provide a rough but clear demonstration of the relationship between the energetic stability and the morphology of monolayer h-BN nanosheets.

Research Area(s)

  • CHEMICAL-VAPOR-DEPOSITION, ELECTRONIC-PROPERTIES, SINGLE-CRYSTAL, GRAPHENE, MONOLAYER, LAYER, TRANSISTORS, NUCLEATION, GROWTH, COPPER