First-principles study of Enhanced Magnetic Anisotropies in Transition-Metal Atoms Doped WS₂ Monolayer.

Considerable progress in contemporary spintronics has been made in recent years for developing nanoscale data memory and quantum information processing. It is, however, still a great challenge to achieve the ultimate limit of storage bit. Two-dimensional materials, fortunately, provide an alternative solution to design materials with the expected miniaturizing scale, the chemical stability as well as the giant magnetic anisotropy energy. By performing first-principles calculations, we have examined two possible doping sites on WS₂ monolayer using three kind of transition metal (TM) atoms (Mn, Fe and Co). It is found that the TM atoms prefer to stay on the W atom site. Additionally, different from the case of Mn, doping Co and Fe atoms on the W vacancy can achieve perpendicular magnetic anisotropy with much larger magnitude, which provides a bright prospect for generating the atomic-scale magnets of storage devices.