Enhanced Magnetic Anisotropies of Single Transition-Metal Adatoms on Defective MoS2 Monolayer

Nature, Scientific Reports has published an article written by W. T. Cong, Z. Tang, G. Zhao, and J. H. Chu, Key Laboratory of Polar Materials and Devices, Ministry of Education of China, East China Normal University, Shanghai, People’s Republic of China.

Top and side views of the optimized geometries of the Fe adatom
absorbed on the pristine MoS₂ monolayer (a) and on its disulfur vacancies (b).
The cyan, yellow, and red balls denote Mo, S, and Fe atoms, respectively.

Abstract: “Single magnetic atoms absorbed on an atomically thin layer represent the ultimate limit of bit miniaturization for data storage. To approach the limit, a critical step is to find an appropriate material system with high chemical stability and large magnetic anisotropic energy. Here, on the basis of first-principles calculations and the spin-orbit coupling theory, it is elucidated that the transition-metal Mn and Fe atoms absorbed on disulfur vacancies of MoS₂ monolayers are very promising candidates. It is analysed that these absorption systems are of not only high chemical stabilities but also much enhanced magnetic anisotropies and particularly the easy magnetization axis is changed from the in-plane one for Mn to the out-of-plane one for Fe by a symmetry-lowering Jahn-Teller distortion. The results point out a promising direction to achieve the ultimate goal of single adatomic magnets with utilizing the defective atomically thin layers.“