Effects of disorder on properties of two-dimensional MoS2

P. Castenetto1, P. Vancsó2, I. Hagymási3, P. Lambin1

1Department of Physics, University of Namur, Namur, Belgium
2Centre for Energy Research, Institute of technical Physics and Materials Science (Budapest)
3Department of Physics, Ludwig-Maximilians-Universität München


Comprehensive research on electronic and spintronic properties of graphene has been the focus of scientific attention for several years and still is [1,2,3,4]. This research has made it possible to identify very interesting properties of graphene, but some peculiarities are less convenient for some applications, such as the absence of bandgap. For electronic applications, transition metal dichalcogenides (TMDCs), such as MoS2, are thoroughly studied [5,6] as they show similar properties as graphene but have a direct bandgap in 2D.

An important issue in 2D materials, as already demonstrated for graphene, is the presence of defects that can influence electronic, magnetic or optical properties. Therefore it is interesting to study the effect of disorders on the magnetic and electronic properties. However the computational cost of the ab-initio calculations, such as DFT, is a downside. In this work, we have investigated theoretically these properties for several nanometer long zigzag nanoribbons using fine-tuned parameters in a tight-binding (TB)-Hubbard Hamiltonian. We could successfully reproduce the metallic state, compute large-scale nanoribbons and predict the spin domain-wall energy as well as study the effect of edge disorders on the magnetic properties.


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