Tunable Magnetic Interaction of Mn-Doped MoS2/SiC van der Waals Heterostructures Under Normal Strain

The magnetic properties of Mn-doped MoS2/SiC van der Waals (vdW) heterostructures under the influence of normal strain have been investigated by the first-principles method. The interlayer interaction between (Mo,Mn)S2 and (Si,Mn)C monolayers is antiferromagnetic (AFM) at the equilibrium state. Our results reveal that the compressive strain has much influence on the interlayer interaction of the vdW heterostructures and the interlayer interaction switched from AFM to ferromagnetic (FM). By contrast, under a tensile strain, the interlayer interaction between (Mo,Mn)S2 and (Si,Mn)C monolayers is always AFM. The results show that the interaction between (Mo,Mn)S2 and (Si,Mn)C monolayers changes from AFM to FM, which could be explained by the superexchange and the p − d exchange, respectively Moreover, according to the magnetic anisotropy energy (MAE), the easy axis of the magnetization is parallel to the a-axis in current vdW heterostructures.