Manipulation of the Magnetic Properties of Janus WSSe Monolayer by the Adsorption of Transition Metal Atoms

Abstract

Abstract Two-dimensional Janus materials have great potential for the applications in spintronic devices due to their particular structures and novel characteristics. However, they are usually non-magnetic in nature. Here, different transition metals (TMs: Co, Fe, Mn, Cr, and V) adsorbed WSSe frameworks are constructed, and their structures and magnetic properties are comprehensively investigated by first-principles calculations. The results show that the top of W atom is the most stable absorption site for all the TM atoms, and all the systems exhibit magnetism. Moreover, their magnetic properties significantly depend on the adsorbed elements and the adsorbent chalcogens. A maximal total magnetic moment of 6 μB is obtained in the Cr-adsorbed system. The induced magnetism from S-surface-adsorption is always stronger than that for the Se-surface-adsorption due to its larger electrostatic potential. Interestingly, the easy magnetization axis in the Fe-adsorbed system switches from the in-plane to the out-of-plane when the adsorption surface changes from Se to S surface. The mechanism is analyzed in detail by Fe-3d orbital-decomposed density of states. This work provides a guidance for the modification of magnetism in low-dimensional systems.

Keywords

• Magnetic anisotropy
• First-principles calculations
• Janus TMDCs
• Surface adsorption