The magnetism of the 3d transition-metal (TM) doped single-layer (1L) MoS2, where the Mo atom is partially replaced by the 3d TM atom, is investigated using the first-principles density functional calculations. In a series of 3d TM doped 1L-MoS2's, the induced spin polarizations are negligible for Sc, Ti, and Cr dopings, while the induced spin polarizations are confirmed for V, Mn, Fe, Co, Ni, Cu, and Zn dopings and the systems become magnetic. Especially, the Cu doped system shows unexpectedly strong magnetism although Cu is nonmagnetic in its bulk state. The driving force is found to be a strong hybridization between Cu 3d states and 3p states of neighboring S, which results in an extreme unbalanced spin-population in the spin-split impurity bands near the Fermi level. Finally, we also discuss further issues of the Cu induced magnetism of 1L-MoS2 such as investigation of additional charge states, the Cu doping at the S site instead of the Mo site, and the Cu adatom on the layer (i.e., 1L-MoS2).

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.

We report the effective methods to induce weak ferromagnetism in pristine MoS2 persisting up to room temperature with the improved transport property, which would lead to new spintronics devices. The hydrogenation of MoS2 by heating at 300 °C for 1 h leads to the easy axis out of plane, while the irradiation of proton with a dose of 1 × 10(13) P/cm(2) leads to the easy axis in plane. The theoretical modeling supports such magnetic easy axes.

We investigate the electronic band structure of the MoS 2 /Bi(111) heterostructure, for which the supercell calculation is performed due to the lattice mismatch between two structures but the effective primitive cell is recovered by using the band unfolding technique. It is found that the strong molybdenum-bismuth band hybridization together with a generation of the interfacial dipole field induces the giant Rashba-type splitting accompanying the proper spin topology in molybdenum-driven bands at the point. Similar splittings are also found in the heterostructure with other transition-metal dichalcogenides, i.e., with MoSe 2 , WS 2 , and WSe 2 .