Point defects engineering in graphene/h-BN bilayer: A first principle study

被引:12
作者
Yuan, Jianmei [1 ]
Wei, Zhe [2 ]
Zhong, Jianxin [2 ]
Huang, Yanping [2 ]
Mao, Yuliang [2 ,3 ]
机构
[1] Xiangtan Univ, Fac Math & Computat Sci, Hunan Key Lab Computat & Simulat Sci & Engn, Xiangtan 411105, Hunan, Peoples R China
[2] Xiangtan Univ, Fac Phys & Optoelect Engn, Hunan Key Lab Micronano Energy Mat & Devices, Xiangtan 411105, Hunan, Peoples R China
[3] Zhejiang Univ, State Key Lab Silicon Mat, Hangzhou 310027, Zhejiang, Peoples R China
基金
中国国家自然科学基金;
关键词
Graphene; h-BN; Hetero-bilayer; Point defect; BORON-NITRIDE;
D O I
10.1016/j.apsusc.2014.09.097
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Point defects engineering in a new type hetero bilayer consisting of graphene and hexagonal boron-nitrogen (h-BN) sheet, including vacancy, substitutional C/B/N doping and the possible combinations of the former two, was theoretically studied using first-principles calculations. The optimized geometry, formation energy, magnetic moment, and electronic property of these systems are discussed. It was found that N vacancy is more likely to form than B vacancy in graphene/h-BN bilayer and their electronic properties exhibit n-type and p-type conductivity, respectively. Divacancy of N and C in hetero bilayer shows high stability and induces direct band gap in up and down spin, respectively. Combined by N substitutional doping in graphene and B vacancy in h-BN layer, this substitution-vacancy combination shows low formation energy and changes the semiconductor property of pristine graphene/h-BN bilayer to metallic. In contrast, the graphene/h-BN bilayer with the combinated defect of C-substitution in B site and C vacancy in graphene shows half-metallic electronic property. The calculated magnetic moments are in reasonable agreement with the available theoretical analysis on atomic charge distribution. This work reveals that the electronic and magnetic properties of graphene/h-BN bilayer can be effectively tuned by above proposed point defects engineering. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:502 / 508
页数:7
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