Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

K. Jin; H. Y. Xiao; Y. Zhang; W. J. Weber

doi:10.1063/1.4879258

Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

K. Jin, H. Y. Xiao, Y. Zhang, W. J. Weber^*

^*此作品的通讯作者

科研成果: 期刊稿件 › 文章 › 同行评审

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摘要

Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

源语言	英语
文章编号	203106
期刊	Applied Physics Letters
卷	104
期	20
DOI	https://doi.org/10.1063/1.4879258
出版状态	已出版 - 19 5月 2014
已对外发布	是

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AU - Weber, W. J.

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AB - Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

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Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

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