Two dimensional MoF3 and Janus Mo2F3X3(X = Cl, Br, I): intrinsic ferromagnetic semiconductor, large perpendicular magnetic anisotropy, and hole-induced room-temperature ferromagnetism
Two-dimensional (2D) ferromagnetic (FM) semiconductors with high Curie temperature ( T _c ) and large perpendicular magnetic anisotropy (PMA) are promising for developing next-generation magnetic storage devices. In this work, we investigated the structural, electronic, and magnetic properties of Mo...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2024-01-01
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| Series: | Journal of Physics Communications |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2399-6528/ad9f1e |
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| Summary: | Two-dimensional (2D) ferromagnetic (FM) semiconductors with high Curie temperature ( T _c ) and large perpendicular magnetic anisotropy (PMA) are promising for developing next-generation magnetic storage devices. In this work, we investigated the structural, electronic, and magnetic properties of MoF _3 and Janus Mo _2 F _3 X _3 ( X = Cl, Br, I) monolayers by first-principles methods. These materials are 2D FM semiconductors with large PMA and half-semiconducting character as both VBM and CBM belonging to the spin-up channel. Biaxial strain can modulate band gap, reverse easy magnetization axis, and induce magnetic phase transitions in MoF _3 monolayer and its Janus structures. Compared to MoF _3 monolayers, Janus Mo _2 F _3 X _3 monolayers can preserve the structural ability and the FM ground state over a wider range of strain. The magnetic anisotropy energies (MAEs) of these 2D materials can be enhanced to greater than 1 meV/Mo by tensile strains. Intrinsic T _c of MoF _3 monolayer and its Janus structures are less than 110 K and are insensitive to strain. However, hole doping with a feasible concentration can achieve a room-temperature half-metallicity in these 2D materials. The required hole concentration is lower in Janus Mo _2 F _3 X _3 monolayers than MoF _3 monolayer. Our results indicate that MoF _3 and Janus Mo _2 F _3 X _3 ( X = Cl, Br, I) monolayers are promising candidates for 2D spintronic applications and will stimulate experimental and theoretical broad studies. |
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| ISSN: | 2399-6528 |