In:
New Journal of Chemistry, Royal Society of Chemistry (RSC), Vol. 48, No. 11 ( 2024), p. 4699-4707
Kurzfassung:
We first constructed a new type of two-dimensional nanoribbon material by splicing a C 2 N-h2D nanoribbon with a BN nanoribbon, which is called the C 2 N-h2D/BN nanoribbon. The electronic properties of the C 2 N-h2D/BN nanoribbon were investigated using first-principles calculations, and its thermodynamic stability was verified through molecular dynamics simulations, demonstrating its dynamic stability at room temperature. Through analysis of the band structure, density of states, and charge density plots, we found that it is a nonmagnetic direct narrow bandgap semiconductor. To manipulate its electronic structure, we adsorbed transition metal atoms Mn, Fe, Co, and Ni into the nanoribbon. By analyzing the band structure and density of states after adsorption, we observed that the properties of the nanoribbon transitioned from a semiconductor to a metal upon adsorption of Mn, Co, and Ni atoms. Interestingly, after the adsorption of Fe atoms, the C 2 N-h2D/BN nanoribbon transformed from a semiconductor to a half-metal, indicating the generation of 100% spin-polarized current at the Fermi level and improved the electronic performance of the nanoribbon. This finding is exciting as it demonstrates that adsorption of different transition metal atoms can control the physicochemical properties of the nanoribbon, particularly the generation of 100% spin-polarized current at the Fermi level. This provides promising prospects for the application of this two-dimensional nanomaterial in spintronic devices and magnetic storage devices.
Materialart:
Online-Ressource
ISSN:
1144-0546
,
1369-9261
Sprache:
Englisch
Verlag:
Royal Society of Chemistry (RSC)
Publikationsdatum:
2024
ZDB Id:
1472933-7
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