中国物理B ›› 2024, Vol. 33 ›› Issue (1): 17503-17503.doi: 10.1088/1674-1056/ad053b

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Controllable high Curie temperature through 5d transition metal atom doping in CrI3

Xuebing Peng(彭雪兵)1, Mingsu Si(司明苏)2, and Daqiang Gao(高大强)1,†   

  1. 1 School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China;
    2 School of Materials and Energy, Lanzhou University, Lanzhou 730000, China
  • 收稿日期:2023-07-04 修回日期:2023-09-26 接受日期:2023-10-20 出版日期:2023-12-13 发布日期:2023-12-25
  • 通讯作者: Daqiang Gao E-mail:gaodq@lzu.edu.cn

Controllable high Curie temperature through 5d transition metal atom doping in CrI3

Xuebing Peng(彭雪兵)1, Mingsu Si(司明苏)2, and Daqiang Gao(高大强)1,†   

  1. 1 School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China;
    2 School of Materials and Energy, Lanzhou University, Lanzhou 730000, China
  • Received:2023-07-04 Revised:2023-09-26 Accepted:2023-10-20 Online:2023-12-13 Published:2023-12-25
  • Contact: Daqiang Gao E-mail:gaodq@lzu.edu.cn

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摘要： Two-dimensional (2D) CrI3 is a ferromagnetic semiconductor with potential for applications in spintronics. However, its low Curie temperature (Tc) hinders realistic applications of CrI3. Based on first-principles calculations, 5d transition metal (TM) atom doping of CrI3 (TM@CrI3) is a universally effective way to increase Tc, which stems from the increased magnetic moment induced by doping with TM atoms. Tc of W@CrI3 reaches 254 K, nearly six times higher than that of the host CrI3. When the doping concentration of W atoms is increased to above 5.9%, W@CrI3 shows room-temperature ferromagnetism. Intriguingly, the large magnetic anisotropy energy of W@CrI3 can stabilize the long-range ferromagnetic order. Moreover, TM@CrI3 has a strong ferromagnetic stability. All TM@CrI3 change from a semiconductor to a half-metal, except doping with Au atom. These results provide information relevant to potential applications of CrI3 monolayers in spintronics.

关键词: ferromagnetism, magnetic anisotropy energy, Curie temperature, half-metal

Abstract: Two-dimensional (2D) CrI3 is a ferromagnetic semiconductor with potential for applications in spintronics. However, its low Curie temperature (Tc) hinders realistic applications of CrI3. Based on first-principles calculations, 5d transition metal (TM) atom doping of CrI3 (TM@CrI3) is a universally effective way to increase Tc, which stems from the increased magnetic moment induced by doping with TM atoms. Tc of W@CrI3 reaches 254 K, nearly six times higher than that of the host CrI3. When the doping concentration of W atoms is increased to above 5.9%, W@CrI3 shows room-temperature ferromagnetism. Intriguingly, the large magnetic anisotropy energy of W@CrI3 can stabilize the long-range ferromagnetic order. Moreover, TM@CrI3 has a strong ferromagnetic stability. All TM@CrI3 change from a semiconductor to a half-metal, except doping with Au atom. These results provide information relevant to potential applications of CrI3 monolayers in spintronics.

Key words: ferromagnetism, magnetic anisotropy energy, Curie temperature, half-metal

中图分类号:  (Magnetic semiconductors)

  • 75.50.Pp
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids)