中国物理B ›› 2017, Vol. 26 ›› Issue (10): 103103-103103.doi: 10.1088/1674-1056/26/10/103103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

First principle study of edge topological defect-modulated electronic and magnetic properties in zigzag graphene nanoribbons

Lu-Ting Huang(黄露婷), Zheng Chen(陈铮), Yong-Xin Wang(王永欣), Yan-Li Lu(卢艳丽)   

  1. State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China
  • 收稿日期:2017-05-11 修回日期:2017-06-30 出版日期:2017-10-05 发布日期:2017-10-05
  • 通讯作者: Lu-Ting Huang E-mail:hlt0922@mail.nwpu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51474176, 51674205, 51575452, and 51475378).

First principle study of edge topological defect-modulated electronic and magnetic properties in zigzag graphene nanoribbons

Lu-Ting Huang(黄露婷), Zheng Chen(陈铮), Yong-Xin Wang(王永欣), Yan-Li Lu(卢艳丽)   

  1. State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China
  • Received:2017-05-11 Revised:2017-06-30 Online:2017-10-05 Published:2017-10-05
  • Contact: Lu-Ting Huang E-mail:hlt0922@mail.nwpu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51474176, 51674205, 51575452, and 51475378).

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摘要： Zigzag graphene nanoribbon (ZGNR) is a promising candidate for next-generation spintronic devices. Development of the field requires potential systems with variable and adjustable electromagnetic properties. Here we show a detailed investigation of ZGNR decorated with edge topological defects (ED-ZGNR) synthesized in laboratory by Ruffieux in 2015[Pascal Ruffieux, Shiyong Wang, Bo Yang, et al. 2015 Nature 531 489]. The pristine ED-ZGNR in the ground state is an antiferromagnetic semiconductor, and the acquired band structure is significantly changed compared with that of perfect ZGNR. After doping heteroatoms on the edge, the breaking of degeneration of band structure makes the doped ribbon a half-semi-metal, and nonzero magnetic moments are induced. Our results indicate the tunable electronic and magnetic properties of ZGNR by deriving unique edge state from topological defect, which opens a new route to practical nano devices based on ZGNR.

关键词: graphene nanoribbons, topological defect, spin, edge

Abstract: Zigzag graphene nanoribbon (ZGNR) is a promising candidate for next-generation spintronic devices. Development of the field requires potential systems with variable and adjustable electromagnetic properties. Here we show a detailed investigation of ZGNR decorated with edge topological defects (ED-ZGNR) synthesized in laboratory by Ruffieux in 2015[Pascal Ruffieux, Shiyong Wang, Bo Yang, et al. 2015 Nature 531 489]. The pristine ED-ZGNR in the ground state is an antiferromagnetic semiconductor, and the acquired band structure is significantly changed compared with that of perfect ZGNR. After doping heteroatoms on the edge, the breaking of degeneration of band structure makes the doped ribbon a half-semi-metal, and nonzero magnetic moments are induced. Our results indicate the tunable electronic and magnetic properties of ZGNR by deriving unique edge state from topological defect, which opens a new route to practical nano devices based on ZGNR.

Key words: graphene nanoribbons, topological defect, spin, edge

中图分类号:  (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

  • 31.15.es
32.10.Dk (Electric and magnetic moments, polarizabilities) 31.15.ej (Spin-density functionals)