Dependence of the magnetic interactions in MoS2 monolayer on Mn-doping configurations
Abstract
Understanding the magnetic properties of the various Mn doping configurations that can be encountered in 2H-MoS2 monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT+U) approach, we study how a single isolated, double- and triple-substitution configurations of Mn atoms within a MoS2 monolayer could contribute to its total magnetization. We find that the doping-configuration plays a critical role in stabilizing a ferromagnetic state in a Mn-doped MoS2 monolayer. Indeed, the Mn-Mn magnetic interaction is found to be ferromagntic and strong for Mn in equidistant substitution positions where the separation average range of 6-11 . The strongest ferromagnetic interaction is found when substitutions are in second nearest neighbors Mo-sites of the armchair chain. Clustering is energetically favorable but it strongly reduces the ferromagnetic exchange energies. Our results suggest that ordering the Mn dopants on MoS2 monolayer is needed to increase its potential ferromagnetism.
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