Castenetto, Pauline and Lambin, Philippe and Vancsó, Péter (2023) Edge Magnetism in MoS2 Nanoribbons: Insights from a Simple One-Dimensional Model. NANOMATERIALS, 13 (24). No.-3086. ISSN 2079-4991
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Abstract
Edge magnetism in zigzag nanoribbons of monolayer MoS2 has been investigated with both density functional theory and a tight-binding plus Hubbard (TB+U) Hamiltonian. Both methods revealed that one band crossing the Fermi level is more strongly influenced by spin polarization than any other bands. This band originates from states localized on the sulfur edge of the nanoribbon. Its dispersion closely resembles that of the energy branch obtained in a linear chain of atoms with first-neighbor interaction. By exploiting this resemblance, a toy model has been designed to study the energetics of different spin configurations of the nanoribbon edge.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DFT band structure, tight-binding calculations, Hubbard Hamiltonian, 2D materials |
| Subjects: | Q Science / természettudomány > QC Physics / fizika > QC04 Electricity. Magnetism. Electromagnetism / villamosság, mágnesesség, elektromágnessesség |
| SWORD Depositor: | MTMT SWORD |
| Depositing User: | MTMT SWORD |
| Date Deposited: | 04 Jan 2024 13:21 |
| Last Modified: | 04 Jan 2024 13:21 |
| URI: | http://real.mtak.hu/id/eprint/183700 |
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