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 ${\mathrm{MoS}}_2$ 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 ${\mathrm{MoS}}_2$ 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 ${\mathrm{MoS}}_2$ and also provide valuable information for spintronic applications.

• Received 6 June 2019

DOI:https://doi.org/10.1103/PhysRevMaterials.3.094003