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Two-Dimensional Transition Metal Boride TMB 12 (TM = V, Cr, Mn, and Fe) Monolayers: Robust Antiferromagnetic Semiconductors with Large Magnetic Anisotropy.
- Source :
- Molecules; Dec2023, Vol. 28 Issue 24, p7945, 12p
- Publication Year :
- 2023
-
Abstract
- Currently, two-dimensional (2D) materials with intrinsic antiferromagnetism have stimulated research interest due to their insensitivity to external magnetic fields and absence of stray fields. Here, we predict a family of stable transition metal (TM) borides, TMB<subscript>12</subscript> (TM = V, Cr, Mn, Fe) monolayers, by combining TM atoms and B<subscript>12</subscript> icosahedra based on first-principles calculations. Our results show that the four TMB<subscript>12</subscript> monolayers have stable antiferromagnetic (AFM) ground states with large magnetic anisotropic energy. Among them, three TMB<subscript>12</subscript> (TM=V, Cr, Mn) monolayers display an in-plane easy magnetization axis, while the FeB<subscript>12</subscript> monolayer has an out-of-plane easy magnetization axis. Among them, the CrB<subscript>12</subscript> and the FeB<subscript>12</subscript> monolayers are AFM semiconductors with band gaps of 0.13 eV and 0.35 eV, respectively. In particular, the AFM FeB<subscript>12</subscript> monolayer is a spin-polarized AFM material with a Néel temperature of 125 K. Moreover, the electronic and magnetic properties of the CrB<subscript>12</subscript> and the FeB<subscript>12</subscript> monolayers can be modulated by imposing external biaxial strains. Our findings show that the TMB<subscript>12</subscript> monolayers are candidates for designing 2D AFM materials, with potential applications in electronic devices. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 28
- Issue :
- 24
- Database :
- Complementary Index
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- 174460665
- Full Text :
- https://doi.org/10.3390/molecules28247945