TY - JOUR
T1 - Stability of edge magnetism against disorder in zigzag MoS2 nanoribbons
AU - Vancsó, Péter
AU - Hagymási, Imre
AU - Castenetto, Pauline
AU - Lambin, Philippe
N1 - Funding Information:
The work has been supported by the NanoFab2D ERC Starting Grant, the Graphene Flagship, H2020 Graphene Core2 Project No. 785219, H2020 MCA-RISE “Infusion” Project No. 734834, the Korea Hungary Joint Laboratory for Nanosciences and the TÉT project (Grant No. 14 VL-1-2015-0003). P.V. acknowledges support from the Hungarian National Research, Development and Innovation Office (Hungary) under Grant No. KH130413. I.H. was supported by the Alexander von Humboldt Foundation and in part by the Hungarian National Research, Development and Innovation Office through Grant No. K120569 and the Hungarian Quantum Technology National Excellence Program (Project No. 2017-1.2.1-NKP-2017-00001). The research used resources of the Plateforme Technologique de Calcul Intensif (PTCI) located at the University of Namur, which is supported by the F.R.S.-FNRS under the Convention No. 2.5020.11.
Publisher Copyright:
© 2019 American Physical Society.
PY - 2019/9/10
Y1 - 2019/9/10
N2 - Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous ab initio calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking due to the computational costs of these methods. In this work we fill this gap by studying the magnetic and electronic properties of several-nanometer-long MoS2 zigzag nanoribbons using tight-binding and Hubbard Hamiltonians. Our results reveal that proper tight-binding parameters for the edge atoms are crucial to obtain quantitatively the metallic states and the magnetic properties of MoS2 nanoribbons. With the help of the fine-tuned parameters, we perform large-scale calculations and predict the spin domain-wall energy along the edges, which is found to be significantly lower compared to that of the zigzag graphene nanoribbons. The tight-binding approach allows us to address the effect of edge disorder on the magnetic properties. Our results open the way for investigating electron-electron effects in realistic-size nanoribbon devices in MoS2 and also provide valuable information for spintronic applications.
AB - Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous ab initio calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking due to the computational costs of these methods. In this work we fill this gap by studying the magnetic and electronic properties of several-nanometer-long MoS2 zigzag nanoribbons using tight-binding and Hubbard Hamiltonians. Our results reveal that proper tight-binding parameters for the edge atoms are crucial to obtain quantitatively the metallic states and the magnetic properties of MoS2 nanoribbons. With the help of the fine-tuned parameters, we perform large-scale calculations and predict the spin domain-wall energy along the edges, which is found to be significantly lower compared to that of the zigzag graphene nanoribbons. The tight-binding approach allows us to address the effect of edge disorder on the magnetic properties. Our results open the way for investigating electron-electron effects in realistic-size nanoribbon devices in MoS2 and also provide valuable information for spintronic applications.
UR - http://www.scopus.com/inward/record.url?scp=85072619290&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.3.094003
DO - 10.1103/PhysRevMaterials.3.094003
M3 - Article
AN - SCOPUS:85072619290
SN - 2475-9953
VL - 3
JO - Physical Review Materials
JF - Physical Review Materials
IS - 9
M1 - 094003
ER -