Controllable half-metallicity in MnPX3 monolayer
Abstract Modulable electronic and magnetic structures significantly extend the properties and applications of two-dimensional (2D) materials. 2D antiferromagnets (AFM) can even become ferromagnets (FM) by various approaches, which ignites growing research interests in 2D AFM. Through first-principle...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-12-01
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| Series: | npj Spintronics |
| Online Access: | https://doi.org/10.1038/s44306-024-00065-w |
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| Summary: | Abstract Modulable electronic and magnetic structures significantly extend the properties and applications of two-dimensional (2D) materials. 2D antiferromagnets (AFM) can even become ferromagnets (FM) by various approaches, which ignites growing research interests in 2D AFM. Through first-principles calculations, we find that the adsorption of Li (electron doping) and F (hole doping) on the surface of MnPSe3 can induce half-metallicity with opposite spin polarizations. The adsorption site, concentration, charge transfer, and the exchange energy are investigated in detail, indicating the robustness of half-metallicity. At the interface of MnPS3/Au(111) heterostructure, we find electrons transfer from Au(111) to MnPS3, forming the Ohmic contact and inducing AFM-FM transition. All our results show that ferromagnetic MnPX3 (X = S and Se) monolayer with half-metallicity can be easily obtained, which may be of great significance in 2D spintronic materials and devices. |
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| ISSN: | 2948-2119 |