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. 2D materials, fortunately, provide an alternative solution for designing materials with the expected miniaturizing scale, chemical stability as well as giant magnetic anisotropy energy. By performing first-principles calculations, we have examined two possible doping sites on a WS2 monolayer using three kinds 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, differently from the case of Mn, doping Co and Fe atoms on the W vacancy can achieve perpendicular magnetic anisotropy with a much larger magnitude, which provides a bright prospect for generating atomic-scale magnets of storage devices.