Strain-Induced Magnetism in Single-Layer MoS₂: Origin and Manipulation

Abstract

We investigate the strain-induced electronic and magnetic properties of single-layer (1L) MoS 2 with vacancy defects using the density functional theory calculation. When the tensile strain is applied, 1L-MoS 2 with vacancy becomes ferromagnetic and metallic. We elucidate that, from the electronic band structure of vacancy-defect-doped 1L-MoS 2 , the impurity bands inside the gap play a role of seed to drive novel magnetic and electronic properties as the strain increases. In particular, we also find that 1L-MoS 2 with two-sulfur vacancy (V 2S ) shows the largest magnetic moment at ∼14% strain among various vacancy types and undergoes a spin reorientation transition from out-of-plane to in-plane magnetization at ∼13% strain. This implies that the strain-manipulated 1L-MoS 2 with V 2S can be a promising candidate for new spintronic applications.

Prospects of spintronics based on 2D materials

“…In many of the above studies, it was found that strain is not only useful in stabilizing atoms and molecules adsorbed on the 2D materials, it is also effective in tuning the magnetic properties of these 2D materials . Besides examples already mentioned above, Xu et al found, based on first‐principles calculations, that a moderate biaxial tensile strain (4%) is able to change pristine NbSe 2 and NbS 2 from the AFM ground state to the FM state.…”

“…But V S , , and can be made magnetic by applying an external biaxial tensile strain which breaks the Mo–Mo bonds . The same conclusion was drawn in the first‐principles study of Yun and Lee . Furthermore, Yun and Lee found that two S vacancies, symmetrically located on two sides of MoS 2 , have the largest magnetic moment per S vacancy, and more interestingly, the magnetization undergoes a transition from perpendicular to in‐plane magnetization at ~13% of strain, as shown in Figure .…”

“…The symmetric two S vacancy defect shows the largest magnetic moment among various vacancy types investigated and a transition from out‐of‐plane to in‐plane magnetization occurs at ~13% of tensile strain. Reprinted with permission from Ref . Copyright 2015 American Chemical Society.…”

Changing the Electronic and Magnetic Properties of Monolayer HfS2 by Doping and Vacancy Defects: Insight from First‐Principles Calculations

“…Magnetism plays an important role in spintronic devices. Although many pure 2D materials are nonmagnetic semiconductors (NM‐SC), there are plenty of scientific ways to induce magnetism in the nonmagnetic 2D systems such as vacancy, substitutional doping, surface adsorptions, and external electric field . For example, vacancy defects induce magnetism in nonmagnetic graphene .…”

Electronic structures and magnetic properties in Cu-doped two-dimensional dichalcogenides

“…Recently, another class of 2D materials, which consist of hexagonal layers of transition metal atoms (M, typically Mo, W, Nb, Re, Ni, or V) sandwiched between two layers of chalcogen atoms (X, typically S, Se, or Te) with a MX 2 stoichiometry, [4] might offer some properties superior to that of graphene [5]. The transition metal dichalcogenides, such as MoS 2, MoSe 2 , MoTe 2 , WS 2 and so on, have gained renewed interest not only due to their novel electronic and catalytic properties but also owing to their wide range tunability via strain, doping, or vertical electric field engineering [6][7][8][9][10].…”