The reconstructed edges of the hexagonal BN.
The reconstructed edges of the hexagonal BN.
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DOI：
10.1039/c5nr02143j
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发表时间：
2015-05
期刊：
影响因子：
6.7
通讯作者：
Ruiqi Zhao;Junfeng Gao;Zhongfan Liu;F. Ding
中科院分区：
文献类型：
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作者：
Ruiqi Zhao;Junfeng Gao;Zhongfan Liu;F. Ding
六方BN(h-BN)作为一种重要的二维材料，具有优异的力学和化学稳定性、优异的电学性能以及广泛的应用前景，近年来引起了人们的极大关注。在这里，我们系统地研究了各种h-BN边的结构稳定性、电子和磁性，包括裸边和氢端边。研究发现，沿扶手椅(AC)方向，由于形成了三个B≡N键，原始边最稳定，而沿ZZ方向，重构边ZZB+N和ZZN5 7较稳定。在大多数情况下，如果饱和氢气，在裸露的BN中，原始边缘更稳定。应用Wulff结构理论，我们预测当原料从富N到富B变化时，未钝化的BN结构域倾向于由裸露的AC边包围的六角形，即AC-NS，AC，AC-BS。然而，如果边被氢原子终止，则可能发生从ZZN边三角形区域到AC边包围的六角形区域和ZZB边三角形的演化。进一步的计算表明，这些边具有丰富的类型相关性质，因此对各种应用都很重要。这一理论研究表明，控制BN结构域和BN边的形态对于各种应用是至关重要的。
As an important two-dimensional material which shows exceptional mechanical and chemical stability, superior electronic properties, along with broad applications, the hexagonal-BN (h-BN) has drawn great attention recently. Here we report a systematic study on the structural stability, electronic and magnetic properties of various h-BN edges, including both bare and hydrogen-terminated ones. It is found that along the armchair (AC) direction, the pristine edge is the most stable one because of the formation of a triple B≡N bond, while, along the zigzag (ZZ) directions, the reconstructed ones, ZZB + N and ZZN57 are more stable. The pristine edges are more stable in bare BN in most cases if saturated with hydrogen. By applying the theory of Wulff construction, we predicted that an unpassivated BN domain prefers the hexagonal shape enclosed with bare AC edges i.e., AC-Ns, AC, AC-Bs if the feedstock varies from N-rich to B-rich. However, the evolution from ZZN edged triangular domain, to hexagonal domain enclosed with AC edges, and ZZB edged triangle may occur if the edges are terminated by hydrogen atoms. Further calculation shows that these edges present rich type-dependent properties and thus are important for various applications. This theoretical study showed that controlling the morphologies of BN domains and BN edges is crucial for various applications.