Abstract
Electronic and magnetic properties of WSe2 monolayer with different nonmagnetic metal and nonmetal dopants have been studied by the DFT method. Nonmagnetic metal (Ag, Al, Li, Mg, and Na) and nonmetal (B, C, F, N, and O) dopants prefer to W and Se substitutions, respectively. Magnetism has been induced by Al doping. Then, we further have considered the effect of strain on the magnetism in Al-doped WSe2 monolayer. We have applied an isotropic strain on the system. On one hand, the magnetism disappears while the compressive strain is applied. On the other hand, the magnetism keeps stable under the tensile strain. Moreover, we also investigate the magnetic coupling in two-Al-doped WSe2 structures under the tensile strain. Interestingly, a tunable magnetic coupling has been observed. As the tensile strain increases, the magnetic coupling of two Al atoms switches from nonmagnetic (NM) to ferromagnetic (FM) due to the p-p hybridization between Al and Se atoms. These fascinating controllable magnetic properties are desired for spintronic applications.
Highlights
Since graphene was discovered in 2004,1 exploring innovative two-dimensional (2D) materials has become a very hot topic
The W and Se atoms could be replaced by the nonmagnetic metal and nonmetal elements X (X= Ag, Al, Li, Mg, Na, B, C, F, C, and O), marking as XW and XSe, as presented Fig. 1(a)
The structural, electronic and magnetic properties of WSe2 monolayer with different nonmagnetic metal and nonmetal elements have been investigated by using the DFT calculations
Summary
Since graphene was discovered in 2004,1 exploring innovative two-dimensional (2D) materials has become a very hot topic. Ultrathin transition metal dichalcogenides (TMDs) due to their exceptional electronic properties and have received considerable interest.[2,3,4] Recently, the TMDs have been successfully manufactured experimentally[5,6] and shown stable chemical properties over graphene.[7,8,9] graphene is a semimetal of zero band gap, while the TMDs are semiconducting with a finite band gap of 1 eV∼2eV. The TMDs can be utilized as thin insulating materials and be used in 2D based nanodevices, such as the tunneling dielectric fence. Up to now the TMDs exhibit wide range of technological applications due to their remarkable fundamental properties, and have attracted much theoretical[10,11] and experimental interest.[12,13]
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