Promising Graphene-Like Half-Metallic Nanosheets TM-InSe (TM = Mn, Fe, and Co) Induced by TM Adsorption
- Chongqing University of Posts and Telecommunications, School of Science (China)
Several half-metallic graphene-like nanosheets, namely transition metal (TM)-adsorbed monolayers (TM-InSe, TM = Mn, Fe, and Co), are predicted by the first-principles calculations. Their structural, electric, and magnetic properties are studied in detail. The adsorption energies of these nanosheets are negative so that they have stable adsorption structures, indicating that it is possible to prepare them in experiments. The pristine InSe nanosheet is a typical semiconductor, but TM-InSe nanosheets are conductive. They are possible half-metallic 2D materials. Calculated total magnetic moments of TM-InSe nanosheets are about 5.18, 3.93, and 1.28 μ{sub B} for TM = Mn, Fe, and Co, respectively. Their conductibility, half-metallicity, and magnetic moments come mainly from adsorbed TM ions, partially from In and Se ions. For Mn-InSe and Fe-InSe nanosheets, TM-3d4s and Se-4p{sub z} electrons enter into the molecular orbitals in high-spin sequence, but for the Co-InSe nanosheet, electrons enter into the molecular orbitals in lowspin sequence. Electronic structures of the Mn-InSe, Fe-InSe and Co-InSe nanosheets are σ{sup 1} ↑ σ{sup 1} ↓ d{sup 5} ↑ d{sup 1} ↓ σ*{sup 1} ↑, σ{sup 1} ↑ σ{sup 1} ↓ d{sup 5} ↑ d{sup 2} ↓ σ*{sup 1} ↑, and σ{sup 1} ↑ σ{sup 1} ↓ d{sup 5} ↑ d{sup 4} ↓, respectively. The total moments 5.00, 4.00, and 1.00 μ{sub B} of TM-InSe nanosheets based on these electronic structures are basically in accordance with calculated values, respectively.
- OSTI ID:
- 22919604
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 2; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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