Density functional theory study of Fe adatoms adsorbed monolayer and bilayer MoS2 sheets

Abstract

Functionalization of MoS2 sheet (monolayer and bilayer) by the adsorption of transition metal Fe adatom to its surface and interlayer has been investigated computationally using first-principles calculations based on the density functional theory. We found that the systems with absorption of Fe adatoms on the surfaces of both monolayer and bilayer MoS2 sheets are still semiconductors, without spin polarization at the Fermi level. However, for the system with absorption of Fe adatom in the interlayer of bilayer MoS2 sheet, its electronic structure exhibits half-metal behavior, with 100% spin polarization at the Femi level, which provides a promising material for spintronic devices.

Electronic structures and magnetic properties in nonmetallic element substituted MoS2 monolayer

“…Actually, 2D MoS 2 ferromagnetic (FM) materials have been heralded as ideal candidates for the dilute magnetic semiconductors, which can exploit both the charge and spin degrees of freedom of the electron in one device [18], yielding remarkable properties and functionalities, in the field of spintronics. Besides the various magnetic properties induced by doping transition-metal [8][9][10][11][12][13]19,20], the adsorption of adatoms at the 2D monolayer MoS 2 have crucial effects on the electronic and magnetic properties [21,22]. The large spatial extensions of spin density and long-range antiferromagnetic (AFM) coupling were observed in H-and F-absorbed MoS 2 monolayers.…”

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

“…[31] are inconsistent with those given in Refs. [29,32]. These divergences may be associated with the different initial heights set for the TM atoms in the structural optimization calculations since our calculations show that the final states strongly depend on the initial height set.…”

“…It is interesting to find that the total magnetic moment of the Mn system increases from 3.0 µB to 5.0 µB after the U is considered due to the recovery of the valence electron configuration of the isolated Mn atom. Actually, the electronic structures of the MoS2 ML with TM atoms doped were studied by several other groups [29,31,32]. Various theoretical models were adopted in these calculations [29,31,32], such as with different 3d or 4d TM atoms and different doping concentrations, etc.…”

“…Actually, the electronic structures of the MoS2 ML with TM atoms doped were studied by several other groups [29,31,32]. Various theoretical models were adopted in these calculations [29,31,32], such as with different 3d or 4d TM atoms and different doping concentrations, etc. Some divergences can be found from these literatures with the same theoretical models.…”

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

“…It is shown that the Sc and Fe interlayer adsorption systems present half-metallic behavior, and these two species adsorption in monolayer MoS 2 are with magnetic semiconductor characters. Zhong et al [29] also suggested that Fe-adsorbed system changes from semiconductor in monolayer MoS 2 to half metal for interlayer adsorption in bilayer MoS 2 . It is noticed that the Co-adsorbed system exhibits semiconducting behavior in bilayer instead of half metal in monolayer MoS 2 .…”