Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide
Intrinsic magnetic two-dimensional (2D) materials with high critical temperature are highly desired in advanced spintronics applications. Via first-principles calculations, we firstly predict that two-dimensional molybdenum carbide (with a chemical formula of Mo2C12) monolayer is a highly stable ant...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2024
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| Online Access: | https://hdl.handle.net/10356/173791 |
| _version_ | 1824456884628750336 |
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| author | Wang, Hao Zhang, Yongjie Yam, Kah Meng Tang, Xinghui Wang, Xue-Sen Zhang, Chun |
| author2 | School of Chemistry, Chemical Engineering and Biotechnology |
| author_facet | School of Chemistry, Chemical Engineering and Biotechnology Wang, Hao Zhang, Yongjie Yam, Kah Meng Tang, Xinghui Wang, Xue-Sen Zhang, Chun |
| author_sort | Wang, Hao |
| collection | NTU |
| description | Intrinsic magnetic two-dimensional (2D) materials with high critical temperature are highly desired in advanced spintronics applications. Via first-principles calculations, we firstly predict that two-dimensional molybdenum carbide (with a chemical formula of Mo2C12) monolayer is a highly stable antiferromagnetic (AFM) semiconductor with a band gap around 1 eV and a high Néel temperature of 420 K. We then show that the multilayer (Mo2C12)n, where n is the number of layers, exhibits interesting electronic and magnetic properties that are sensitively dependent on the number of layers. The stability of the AFM configuration and the energy gap rapidly decrease with the number of layers. When n≤5, (Mo2C12)n remains AFM, while magnetic moments are mainly located on surface Mo atoms, and Mo atoms on top and bottom surfaces have opposite spin polarizations. When n>5, the AFM phase is unstable and the material becomes metallic. These layer-tunable properties make (Mo2C12)n potentially useful for various electronics and spintronics applications. As one example, an intriguing (Mo2C12)5 based magnetic metal–semiconductor–metal heterojunction is proposed in this work. |
| first_indexed | 2025-02-19T04:01:12Z |
| format | Journal Article |
| id | ntu-10356/173791 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-02-19T04:01:12Z |
| publishDate | 2024 |
| record_format | dspace |
| spelling | ntu-10356/1737912024-03-01T15:31:50Z Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide Wang, Hao Zhang, Yongjie Yam, Kah Meng Tang, Xinghui Wang, Xue-Sen Zhang, Chun School of Chemistry, Chemical Engineering and Biotechnology Chemistry 2D metal carbides AFM material Intrinsic magnetic two-dimensional (2D) materials with high critical temperature are highly desired in advanced spintronics applications. Via first-principles calculations, we firstly predict that two-dimensional molybdenum carbide (with a chemical formula of Mo2C12) monolayer is a highly stable antiferromagnetic (AFM) semiconductor with a band gap around 1 eV and a high Néel temperature of 420 K. We then show that the multilayer (Mo2C12)n, where n is the number of layers, exhibits interesting electronic and magnetic properties that are sensitively dependent on the number of layers. The stability of the AFM configuration and the energy gap rapidly decrease with the number of layers. When n≤5, (Mo2C12)n remains AFM, while magnetic moments are mainly located on surface Mo atoms, and Mo atoms on top and bottom surfaces have opposite spin polarizations. When n>5, the AFM phase is unstable and the material becomes metallic. These layer-tunable properties make (Mo2C12)n potentially useful for various electronics and spintronics applications. As one example, an intriguing (Mo2C12)5 based magnetic metal–semiconductor–metal heterojunction is proposed in this work. Ministry of Education (MOE) Published version This work is supported by Ministry of Education of Singapore (MOE2019-T2-2-030). 2024-02-27T07:20:25Z 2024-02-27T07:20:25Z 2023 Journal Article Wang, H., Zhang, Y., Yam, K. M., Tang, X., Wang, X. & Zhang, C. (2023). Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide. Materials Today Electronics, 6, 100073-. https://dx.doi.org/10.1016/j.mtelec.2023.100073 2772-9494 https://hdl.handle.net/10356/173791 10.1016/j.mtelec.2023.100073 2-s2.0-85175521759 6 100073 en MOE2019-T2-2-030 Materials Today Electronics © 2023 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/bync-nd/4.0/). application/pdf |
| spellingShingle | Chemistry 2D metal carbides AFM material Wang, Hao Zhang, Yongjie Yam, Kah Meng Tang, Xinghui Wang, Xue-Sen Zhang, Chun Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide |
| title | Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide |
| title_full | Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide |
| title_fullStr | Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide |
| title_full_unstemmed | Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide |
| title_short | Layer-dependent electronic and magnetic properties of two-dimensional graphitic molybdenum carbide |
| title_sort | layer dependent electronic and magnetic properties of two dimensional graphitic molybdenum carbide |
| topic | Chemistry 2D metal carbides AFM material |
| url | https://hdl.handle.net/10356/173791 |
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