First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS2*
- 28 May 2020
- journal article
- research article
- Published by IOP Publishing in Chinese Physics B
- Vol. 29 (9), 097102
- https://doi.org/10.1088/1674-1056/ab9741
Abstract
The electronic structures and magnetic properties of diverse transition metal (TM = Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM = Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe–N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe–N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe–Mo–Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.Keywords
This publication has 44 references indexed in Scilit:
- Functionalization of monolayer MoS2 by substitutional doping: A first-principles studyPhysics Letters A, 2013
- From point to extended defects in two-dimensional MoS: Evolution of atomic structure under electron irradiationPhysical Review B, 2013
- Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and DopingPhysical Review Letters, 2012
- Single-layer MoS2 transistorsNature Nanotechnology, 2011
- Atomically Thin: A New Direct-Gap SemiconductorPhysical Review Letters, 2010
- Emerging Photoluminescence in Monolayer MoS2Nano Letters, 2010
- The electronic properties of grapheneReviews of Modern Physics, 2009
- Dimensional Relations in MagnetohydrodynamicsPhysical Review B, 1954
- Neutron Energy Distributions from Be, C, and Pb Bombarded by 245-Mev ProtonsPhysical Review B, 1952
- The NuclideNi56Physical Review B, 1952