NDLI: First-principles study the single-layer transition metal trihalide $CrXSe_{3}$ (X = Sn, Ge, Si) as monolayer ferromagnetic semiconductor

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First-principles study the single-layer transition metal trihalide $CrXSe_{3}$ (X = Sn, Ge, Si) as monolayer ferromagnetic semiconductor

Content Provider	Scilit
Author	Shen, Zihan Fan, Xiaoli Yang, Danxi Gong, Yuanhao Ma, Shiguo Guo, Nijing Hu, Yan Benassi, Enrico Lau, Woon Ming
Copyright Year	2019
Description	Journal: Journal of Physics: Condensed Matter Layered transition metal trihalides ABX3 are the promising candidate materials for monolayer magnets. In this paper, we investigated the single-layer CrXSe3 (X = Sn, Ge, Si) as monolayer ferromagnetic semiconductors. Firstly, our calculated interlayer binding energies and mechanical properties demonstrate the feasibility of obtaining the free-standing monolayer CrXSe3 from the layered van der Waals crystal CrXSe3 via mechanical exfoliating method. Plus, we find that the ferromagnetic super-exchange interaction dominates over the anti-ferromagnetic direct-exchange interactions, making CrSnSe3 and CrGeSe3 monolayers ferromagnetic with the magnetic moments of 6.0 μB per unit cell. Particularly, the ferromagnetic configurations of CrSnSe3 and CrGeSe3 monolayers become more stable under the increasing tensile strain, and CrSiSe3 converts to ferromagnetic from anti-ferromagnetic under biaxial tensile strain larger than 2%. Additionally, the three monolayers CrXSe3 are all semiconducting with energy band gaps of 0.76, 0.87 and 1.1 eV for X being Sn, Ge and Si, respectively. Our results suggest CrXSe3 as monolayer ferromagnetic semiconductors holding promising potential in spintronics.
Related Links	https://iopscience.iop.org/article/10.1088/1361-648X/ab462a/pdf
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/1361-648x/ab462a
Journal	Journal of Physics: Condensed Matter
Issue Number	8
Volume Number	32
Language	English
Publisher	IOP Publishing
Publisher Date	2019-09-19
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Condensed Matter Physics Monolayer Ferromagnetic Anti Ferromagnetic
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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