Author(s)

Weiyun Xu

School of Materials Engineering, Shanghai University of Engineering Science, Shanghai, China.

Using the first-principles density functional theory (DFT) calculations, we study the effects of Co adatom on the electronic and magnetic properties of monolayer WS₂. The calculations show that, for the high symmetry adsorption sites (Tw, H and Ts) on the surface of monolayer WS₂, Co atom prefers Tw site. The p-d hybridization mechanism for the magnetism results in the splitting of the energy levels near the Fermi energy. A total magnetic moment of ~1.0 μB is found in WS₂ system with one Co adsorbed and local magnetic moment which mainly focuses on the adsorption site. For Tw adsorption position, we further investigate the formation energy of the ferromagnetic (FM) and the antiferromagnetic (AFM) states under different monolayer coverage (ML) of Co atoms. The FM configurations are relatively stable at 0.50 ML and 1.0 ML. The local density of states (LDOS) and band calculations reveal that both of them present half-metal ferromagnetic materials’ property, which are the important preparation materials for spintronic devices.

First-Principles, Monolayer WS₂, Monolayer Coverage (ML), Half-Metal

Xu, W. (2016) Electronic Structures and Magnetic Properties of Co-Adsorbed Monolayer WS₂. Journal of Materials Science and Chemical Engineering, 4, 32-41. doi: 10.4236/msce.2016.410004.