Energetics and formation mechanism of borders between hexagonal boron nitride and graphene
Energetics and formation mechanism of borders between hexagonal boron nitride and graphene
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DOI：
10.7567/apex.11.065201
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发表时间：
2018-05
影响因子：
2.3
通讯作者：
Hisaki Sawahata;Ayaka Yamanaka;M. Maruyama;S. Okada
中科院分区：
文献类型：
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作者：
Hisaki Sawahata;Ayaka Yamanaka;M. Maruyama;S. Okada
利用密度泛函理论研究了由六方氮化硼（h-BN）和石墨烯组成的二维异质结构的边界结构和异质键物种的能量学.在h-BN和石墨烯之间的边界处，BC杂键在能量上是优选的。我们还发现，在锯齿形边界的极化增加的异质结构的总能量。成键能和极化能之间的竞争导致手性边界，在该边界处BC杂键占主导地位。通过考虑异质结构的形成过程，发现具有BC异质键的锯齿形边界在富氢条件下优先从石墨烯边缘合成。
We studied the energetics of two-dimensional heterostructures consisting of hexagonal boron nitride (h-BN) and graphene with respect to the border structure and heterobond species using density functional theory. A BC heterobond is energetically preferable at the border between h-BN and graphene. We also found that the polarization at the zigzag border increases the total energy of the heterostructures. Competition between the bond formation energy and the polarization energy leads to chiral borders at which BC heterobonds are dominant. By taking the formation process of the heterostructures into account, the zigzag border with BC heterobonds is found to be preferentially synthesized from graphene edges under hydrogen-rich conditions.