Dependence of the magnetic interactions in MoS${}_2$ monolayer on Mn-doping configurations

Abstract

Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS${}_2$ 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 MoS${}_2$ 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 MoS${}_2$ 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 Å. 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 MoS${}_2$ monolayer is needed to increase its potential ferromagnetism.

arXiv comment18 pages, 6 figures

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