Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets

Abstract

The adsorption effects of 3d transitional metal (TM) adatoms on electronic and magnetic properties of monolayer and bilayer MoS 2 sheets have been investigated by using first-principle calculations based on the density functional theory. The calculated results suggest that both monolayer and bilayer MoS 2 sheets have power abilities of absorbing 3d TM atoms. The interlayer adsorption of bilayer MoS 2 is relatively more stable than the surface adsorption of monolayer MoS 2 . The 3d TM adatoms and the neighboring S atoms behave a clear covalent-binding character. It was found that TM adatoms induce certain impurity states within the band gap of the pristine MoS 2 sheet which result in the systems magnetically semiconducting or half metallic. The adsorbed systems for Cr and Co on the surface of monolayer MoS 2 sheet, as well as Sc, Cr and Fe in the interlayer of bilayer MoS 2 sheet exhibit half-metallic behavior. And the other 3d TMadsorbed systems are magnetic semiconductor except for Ni species.

Effect of Stone–Wales defects and transition-metal dopants on arsenene: a DFT study

“…As we known, introducing of transition metal (TM) atoms in 2D materials has been demonstrated to be the most conventional and effective method to modify the magnetism. [27][28][29][30][31][32][33][34][35] Furthermore, TM-doped 2D materials have been synthesized by pulsed laser deposition 36 and electron beam irradiation. [37][38][39][40] Some theoretical investigations have revealed that a magnetic state can be achieved by TMdoping.…”

Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2monolayer

“…For the Cr and Fe d-type alternatively codoped systems, we considered two congurations, named FeFeCrCrchain-MoS 2 and FeCrFeCr-chain-MoS 2 . To estimate the stability of the four d-type doping congurations, the average binding energy (E b ) was calculated as Previous studies have shown that monolayer MoS 2 appears to be magnetic aer being doped with TM atoms, 29,30 thus we should rstly consider the magnetic exchange coupling between Cr and Fe, which determines the magnetic order of Cr/Fe-chain-MoS 2 . To ascertain the stable magnetic state, we calculate the energy of the antiferromagnetic and ferromagnetic states for all systems, and dene dE as the energy difference between the ferromagnetic and antiferromagnetic states, with the results being listed in Table 1.…”

“…26,27 The pristine MoS 2 analogous to graphene is a nonmagnetic material. To promote its applications in spintronics, methods including cutting the material into zigzag MoS 2 nanoribbons, 28 transitional metal (TM) adsorption, 29,30 and TM doping [31][32][33][34] were used. Among them, TM substitutional doping is one of the most simple and effective techniques to modulate the electronic and magnetic properties of MoS 2 .…”

Tunable magnetic coupling in Mn-doped monolayer MoS2 under lattice strain

“…The Brillouin-zone integration was sampled using a 5 × 5 × 1 k-mesh according to the Monkhorst-Pack scheme for structure relaxation and a 7 × 7 × 1 k-mesh for single-point calculation. The structure was fully relaxed for an energy convergence of 1.0 × 10 −5 eV and force convergence of 0.01 eV Å −1 [39,40]. The in-plane biaxial strain was imposed by varying the lattice constant a and is computed as ε = (a − a 0 ) /a 0 , where a 0 and a are the lattice constants of the monolayer MoS 2 in its equilibrium and strained states, respectively.…”