Manipulating electronic and magnetic properties of two-dimensional (2D) transitional-metal dichalcogenides (TMDs) MX2 by doping has raised a lot of attention recently. By performing the first-principles calculations, we have investigated the structural, electronic, and magnetic properties of transitional metal (TM)-doped MoS2 at low and high impurity concentrations. Our calculation result indicates that the five elements of V-, Mn-, Fe-, Co-, and Cu-doped monolayer MoS2 at low impurity concentration all give rise to the good diluted magnetic semiconductors. By studying various configurations with different TM-TM separations, we found that the impurity atoms prefer to stay together in the nearest neighboring (NN) configuration, in which the doped TM atoms are FM coupling except for Fe doping at 12 % concentration. For V, Mn, and Fe doping, the total magnetic moment is smaller than the local magnetic moment of the dopants because the induced spins on the nearby host atoms are antiparallel to that of the doped atoms. In contrast, Co and Cu doping both give the higher total magnetic moment. Especially, Cu doping induces strong ferromagnetism relative to the local spins. However, the atomic structures of Co- and Cu-doped MoS2 deviate from the original prismatic configuration, and the magnetic moments of the doped systems decrease at 12 % impurity concentration although both elements give higher magnetic moments at 8 % impurity concentration. Our calculations indicate that V and Mn are promising candidates for engineering and manipulating the magnetism of the 2D TMDs.Electronic supplementary materialThe online version of this article (doi:10.1186/s11671-016-1376-y) contains supplementary material, which is available to authorized users.

By performing first-principles calculations, we have studied the structural, electronic and magnetic properties of transition-metal (TM) (Mn, Fe, Co, Ni) doped bilayer WS2 in both the AA and AB configurations. We have examined three probable interlayer doping positions, and found that the doped TM atoms prefer to stay below the S atoms. The TM atoms are covalently bound to the upper layer and lower layer S atoms with binding energies ranging from -0.74 to -1.72 eV for the AA configuration and from -0.69 to -1.80 eV for the AB configuration. Our calculations indicate that all the studied configurations are still semiconductors although the corresponding band gaps reduce a lot, except for the Fe-doped AA configuration which changes to a semi-metal with one spin state cross over at the Fermi level. Additional, our calculations indicate that Mn, Fe and Co-doping induces magnetism in both the AA and AB configurations. More importantly, a high spin polarization of 100% at the Fermi level is achieved in the Co-doped AA configuration and the Mn and Fe-doped AB configurations, which implies the potential for application in spintronic devices.

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