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arXiv · 1904.12905

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

Adlen Smiri·Iann Gerber·Samir Lounis·Sihem Jaziri
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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 {\AA}. 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.

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Adlen Smiri, Iann Gerber, Samir Lounis, Sihem Jaziri. 2019-04-29. Dependence of the magnetic interactions in MoS$_2$ monolayer on Mn-doping configurations. https://doi.org/10.1088/1361-648x/ab360b

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