Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures
Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures
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石墨烯和六方氮化硼横向异质结构界面的结构和电子性质
DOI：
10.1021/acs.chemmater.6b01764
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发表时间：
2016-07-26
影响因子：
8.6
通讯作者：
Zhao, Jijun
中科院分区：
文献类型：
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作者：
Zhang, Junfeng;Xie, Weiyu;Zhao, Jijun
由石墨烯和六方氮化硼(G/BN)组成的平面内异质结作为第一类单原子厚度的二维金属/半导体异质结，因其具有可调的电学性质，在基础低维物理和纳米器件中都具有广泛的应用前景。用第一性原理计算方法研究了横向G/BN异质结界面的原子结构和电子性质。与非对称界面相比，对称扶手椅界面具有相似的形成能，但带隙较大。在CLAR规则的指导下构建的具有锯齿形界面的G/BN异质结比具有陡峭界面的G/BN异质结具有更低的形成能，并打开有限的带隙。除了锯齿形界面和扶手椅界面外，其他与五角环和七角环的错位界面也是稳定的，形成能低至4.4-6.8 eV/nm。这些理论结果对澄清……很重要。
The in-plane heterostructures composed of graphene and hexagonal boron nitride (G/BN), as the first kind of two-dimensional metal/semiconductor heterostructures of one-atom thickness, are attractive for both fundamental low-dimensional physics and nanoscale devices because of the tailorable electronic properties. The atomic structures and electronic properties of interfaces in lateral G/BN heterostructures are investigated by first-principles calculations. The symmetric armchair interfaces have a similar formation energy but a larger band gap compared with the nonsymmetric interfaces. G/BN heterostructures with zigzag-type interfaces constructed under the guide of Clar’s rule are found to possess a lower formation energy than those with abrupt interfaces and open a finite band gap. In addition to the zigzag and armchair interfaces, other misorientated interfaces with pentagon and heptagon rings are also stable with low formation energies of 4.4–6.8 eV/nm. These theoretical results are important to clarify...