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

Abstract

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.

Authors:
 [1];  [2];  [1];  [2];  [3]
  1. Key Laboratory of Magnetic Molecules and Magnetic Information Materials of the Ministry of Education, Shanxi Normal University, Linfen 041004, China
  2. Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, United States
  3. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China; Beijing Computational Science Research Center, Beijing 100089, China
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1479672
DOE Contract Number:  
SC0002623; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 28; Journal Issue: 14; Journal ID: ISSN 0897-4756
Country of Publication:
United States
Language:
English

Citation Formats

Zhang, Junfeng, Xie, Weiyu, Xu, Xiaohong, Zhang, Shengbai, and Zhao, Jijun. Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures. United States: N. p., 2016. Web. doi:10.1021/acs.chemmater.6b01764.
Zhang, Junfeng, Xie, Weiyu, Xu, Xiaohong, Zhang, Shengbai, & Zhao, Jijun. Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures. United States. doi:10.1021/acs.chemmater.6b01764.
Zhang, Junfeng, Xie, Weiyu, Xu, Xiaohong, Zhang, Shengbai, and Zhao, Jijun. Tue . "Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures". United States. doi:10.1021/acs.chemmater.6b01764.
@article{osti_1479672,
title = {Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures},
author = {Zhang, Junfeng and Xie, Weiyu and Xu, Xiaohong and Zhang, Shengbai and Zhao, Jijun},
abstractNote = {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.},
doi = {10.1021/acs.chemmater.6b01764},
journal = {Chemistry of Materials},
issn = {0897-4756},
number = 14,
volume = 28,
place = {United States},
year = {2016},
month = {7}
}