Mechanical, Electronic, and Magnetic Properties of NiX 2 (X = Cl, Br, I) Layers
Since the recent experimental discovery of the CrI and CrGeTe monolayers, van der Waals (vdW) layered transition metal compounds have been recognized as promising candidates to realize 2D ferromagnetic (FM) semiconductors. However, until now, only limited compounds have been proposed to be ferromagn...
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Published in | ACS omega Vol. 4; no. 3; pp. 5714 - 5721 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
United States
31.03.2019
|
Online Access | Get full text |
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Summary: | Since the recent experimental discovery of the CrI
and CrGeTe
monolayers, van der Waals (vdW) layered transition metal compounds have been recognized as promising candidates to realize 2D ferromagnetic (FM) semiconductors. However, until now, only limited compounds have been proposed to be ferromagnetic semiconductors. Here, on the basis of first-principles calculations, we report that the monolayer, Janus monolayer, and bilayer of NiX
(X = Cl, Br, I) are intrinsic 2D FM semiconductors. Our results show that exfoliation energy of the NiX
monolayer is smaller than that of graphene, and all studied NiX
layers show semiconducting band gaps. The predicted Curie temperature values for NiX
(X = Cl, Br, I) monolayers ranged from 120 to 170 K with Monte Carlo simulations. For the Janus monolayer, we found that the spin interaction shows a very strong magnetoelectric coupling under an external electric field. Furthermore, for the bilayer of NiX
, our results show that the interlayer coupling is quite weak, indicating the possibility of tuning the magnetic coupling through external manipulations. |
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ISSN: | 2470-1343 2470-1343 |
DOI: | 10.1021/acsomega.9b00056 |