| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China;
2 School of Materials and Energy, Lanzhou University, Lanzhou 730000, China |
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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.
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Received: 04 July 2023
Revised: 26 September 2023
Accepted manuscript online: 20 October 2023
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PACS:
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75.50.Pp
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(Magnetic semiconductors)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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Corresponding Authors:
Daqiang Gao
E-mail: gaodq@lzu.edu.cn
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Cite this article:
Xuebing Peng(彭雪兵), Mingsu Si(司明苏), and Daqiang Gao(高大强) Controllable high Curie temperature through 5d transition metal atom doping in CrI3 2024 Chin. Phys. B 33 017503
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