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

被引:27
作者
Fu, Xiaoxiao [1 ]
Zhang, Ruiqin [1 ]
机构
[1] City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
关键词
ELECTRONIC-PROPERTIES; GRAPHENE; MONOLAYER; LAYER; CRYSTALLINE; NUCLEATION; GROWTH; FILM; SIZE;
D O I
10.1039/c7nr00933j
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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.
引用
收藏
页码:6734 / 6740
页数:7
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