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

Nanoscale Research Letters

Xu Li¹  Weiqing Tang¹  Congming Ke¹  Mingming Fu¹  Kai Chen¹  Junyong Kang¹  Zhiming Wu²  Yaping Wu² 

[1] Department of Physics, OSED, Fujian Provincial Key Laboratory of Semiconductors Materials and Applications, Xiamen University, 361005, Xiamen, People’s Republic of China;Department of Physics, OSED, Fujian Provincial Key Laboratory of Semiconductors Materials and Applications, Xiamen University, 361005, Xiamen, People’s Republic of China;National Laboratory of Solid State Microstructures, Nanjing University, 210093, Nanjing, People’s Republic of China;

关键词: Magnetic anisotropy;    First-principles calculations;    Janus TMDCs;    Surface adsorption;   

DOI  :  10.1186/s11671-021-03560-9

来源: Springer

【 摘 要 】

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.

【 授权许可】

CC BY