Magnetic control of single transition metal doped MoS2 through H/F chemical decoration

Using density function theory, we study the spin state control of transition metal doped MoS2 through H/F chemical decoration. The results indicate that the ground spin state of single TM (Mn, Fe, and Co) doped MoS2 is sensitive to its chemical environment. H/F chemical decoration on TM can effectively modulate their magnetic moment up to 1 μB, especially for the Mn doped system, the F decoration will produce the system show “spin ON” to “spin OFF” transition. Interestingly, the H decoration will increase the magnetic moment of TM doped MoS2 with 1 μB, however, the F decoration will reduce the magnetic moment of TM doped MoS2 with 1 μB. Such modulation derives from the anti-bonding and bonding nature between TM and H/F atom, respectively. Our results may open a new route to apply TM doped MoS2 to multistate memory.