Edge magnetism in MoS2 nanoribbons: insights from a simple one-dimensional model

Pauline Castenetto; Philippe Lambin; Péter Vancsó

doi:10.3390/nano13243086

Edge magnetism in MoS2 nanoribbons: insights from a simple one-dimensional model

Pauline Castenetto, Philippe Lambin, Péter Vancsó

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

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Résumé

Edge magnetism in zigzag nanoribbons of monolayer MoS (Formula presented.) 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.

langue originale	Anglais
Numéro d'article	3086
Nombre de pages	16
journal	Nanomaterials
Volume	13
Numéro de publication	24
Les DOIs	https://doi.org/10.3390/nano13243086
Etat de la publication	Publié - 5 déc. 2023

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10.3390/nano13243086License: CC BY

nanomaterials-13-03086Version finale publiée, 980 KBLicense: CC BY

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INFUSION: Engineering optoelectronic interfaces: a global action intersecting fundamental concepts and technology implementation of self-organized organic materials
Lambin, P.
1/01/17 → 31/12/20
Projet: Recherche

Electronic and magnetic properties of MoS2 sheets and nanoribbons subjected to external perturbations
Auteur: Castenetto, P., 8 févr. 2024
Superviseur: Henrard, L. (Promoteur), Lambin, P. (Copromoteur), Colomer, J. (Président), Charlier, J. (Personne externe) (Jury), Sporken, R. (Jury) & Vancsó, P. (Personne externe) (Jury)
Student thesis: Doc types › Docteur en Sciences

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title = "Edge magnetism in MoS2 nanoribbons: insights from a simple one-dimensional model",

abstract = "Edge magnetism in zigzag nanoribbons of monolayer MoS (Formula presented.) 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.",

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T2 - insights from a simple one-dimensional model

AU - Castenetto, Pauline

AU - Lambin, Philippe

AU - Vancsó, Péter

PY - 2023/12/5

Y1 - 2023/12/5

N2 - Edge magnetism in zigzag nanoribbons of monolayer MoS (Formula presented.) 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.

AB - Edge magnetism in zigzag nanoribbons of monolayer MoS (Formula presented.) 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.

KW - 2D materials

KW - DFT band structure

KW - Hubbard Hamiltonian

KW - tight-binding calculations

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DO - 10.3390/nano13243086

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VL - 13

JO - Nanomaterials

JF - Nanomaterials

IS - 24

M1 - 3086

ER -

Edge magnetism in MoS2 nanoribbons: insights from a simple one-dimensional model

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Projets

INFUSION: Engineering optoelectronic interfaces: a global action intersecting fundamental concepts and technology implementation of self-organized organic materials

Thèses de l'étudiant

Electronic and magnetic properties of MoS2 sheets and nanoribbons subjected to external perturbations

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