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 μB 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-4pz 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 σ1 ↑ σ1 ↓ d5 ↑ d1 ↓ σ*1 ↑, σ1 ↑ σ1 ↓ d5 ↑ d2 ↓ σ*1 ↑, and σ1 ↑ σ1 ↓ d5 ↑ d4 ↓, respectively. The total moments 5.00, 4.00, and 1.00 μB of TM-InSe nanosheets based on these electronic structures are basically in accordance with calculated values, respectively.
Graphene-like nanosheets Half-metallic 2D materials Spintronics Magnetic and electric properties
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The paper is supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry (1685); the National Natural Science Foundation of China (Grant Nos. 11204393 and 11047147); and the Chongqing Innovation Research Project for Graduate Students (Grant No. CYS17228)