中国物理B ›› 2019, Vol. 28 ›› Issue (7): 77301-077301.doi: 10.1088/1674-1056/28/7/077301

所属专题： Virtual Special Topic — Magnetism and Magnetic Materials

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic and magnetic properties of CrI3 nanoribbons and nanotubes

Ji-Zhang Wang(王吉章), Jian-Qi Huang(黄建啟), Ya-Ning Wang(王雅宁), Teng Yang(杨腾), Zhi-Dong Zhang(张志东)   

  1. 1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
    2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China
  • 收稿日期:2019-04-11 修回日期:2019-05-10 出版日期:2019-07-05 发布日期:2019-07-05
  • 通讯作者: Teng Yang E-mail:yangteng@imr.ac.cn
  • 基金资助:

    Project supported by the National Key R&D Program of China (Grant No. 2017YFA0206301) and the Major Program of Aerospace Advanced Manufacturing Technology Research Foundation NSFC and CASC, China (Grant No. U1537204).

Electronic and magnetic properties of CrI3 nanoribbons and nanotubes

Ji-Zhang Wang(王吉章)1,2, Jian-Qi Huang(黄建啟)1,2, Ya-Ning Wang(王雅宁)1,2, Teng Yang(杨腾)1, Zhi-Dong Zhang(张志东)1   

  1. 1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
    2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China
  • Received:2019-04-11 Revised:2019-05-10 Online:2019-07-05 Published:2019-07-05
  • Contact: Teng Yang E-mail:yangteng@imr.ac.cn
  • Supported by:

    Project supported by the National Key R&D Program of China (Grant No. 2017YFA0206301) and the Major Program of Aerospace Advanced Manufacturing Technology Research Foundation NSFC and CASC, China (Grant No. U1537204).

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摘要：

CrI3 in two-dimensional (2D) forms has been attracting much attention lately due to its novel magnetic properties at atomic large scale. The size and edge tuning of electronic and magnetic properties for 2D materials has been a promising way to broaden or even enhance their utility, as the case with nanoribbons/nanotubes in graphene, black phosphorus, and transition metal dichalcogenides. Here we studied the CrI3 nanoribbon (NR) and nanotube (NT) systematically to seek the possible size and edge control of the electronic and magnetic properties. We find that ferromagnetic ordering is stable in all the NR and NT structures of interest. An enhancement of the Curie temperature TC can be expected when the structure goes to NR or NT from its 2D counterpart. The energy difference between the FM and AFM states can be even improved by up to 3-4 times in a zigzag nanoribbon (ZZNR), largely because of the electronic instability arising from a large density of states of iodine-5p orbitals at EF. In NT structures, shrinking the tube size harvests an enhancement of spin moment by up to 4%, due to the reduced crystal-field gap and the re-balance between the spin majority and minority populations.

关键词: CrI3, nanoribbon, nanotube, magnetism

Abstract:

CrI3 in two-dimensional (2D) forms has been attracting much attention lately due to its novel magnetic properties at atomic large scale. The size and edge tuning of electronic and magnetic properties for 2D materials has been a promising way to broaden or even enhance their utility, as the case with nanoribbons/nanotubes in graphene, black phosphorus, and transition metal dichalcogenides. Here we studied the CrI3 nanoribbon (NR) and nanotube (NT) systematically to seek the possible size and edge control of the electronic and magnetic properties. We find that ferromagnetic ordering is stable in all the NR and NT structures of interest. An enhancement of the Curie temperature TC can be expected when the structure goes to NR or NT from its 2D counterpart. The energy difference between the FM and AFM states can be even improved by up to 3-4 times in a zigzag nanoribbon (ZZNR), largely because of the electronic instability arising from a large density of states of iodine-5p orbitals at EF. In NT structures, shrinking the tube size harvests an enhancement of spin moment by up to 4%, due to the reduced crystal-field gap and the re-balance between the spin majority and minority populations.

Key words: CrI3, nanoribbon, nanotube, magnetism

中图分类号:  (Surface states, band structure, electron density of states)

  • 73.20.At
61.46.-w (Structure of nanoscale materials) 73.22.-f (Electronic structure of nanoscale materials and related systems)