Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures

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• 作者：Junfeng Zhang ; Weiyu Xie ; Xiaohong Xu ; Shengbai Zhang ; Jijun Zhao
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：July 26, 2016
• 年：2016
• 卷：28
• 期：14
• 页码：5022-5028
• 全文大小：646K
• 年卷期：0
• ISSN：1520-5002

文摘

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 the correlation between atomic structures and electronic properties of in-plane G/BN heterostructures and establish a fundamental picture for further theoretical studies and device design.