Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations

I.C. Gerber (1) , Adlen Smiri (2, 3) , Samir Lounis (4) , Sihem Jaziri (2, 3)

1 LPCNO - Laboratoire de physique et chimie des nano-objets
2 Faculté des Sciences de Bizerte [Université de Carthage]
3 UCAR - Université de Carthage (Tunisie)
4 FZJ - Forschungszentrum Jülich GmbH | Centre de recherche de Jülich | Jülich Research Centre

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 term (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 ferromagnetic and strong for Mn in equidistant substitution positions where the separation average range of 6-11Å. The strongest ferro-magnetic interaction is found when substitutions are in second NN 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.

Domaines: Matière Condensée [cond-mat]; Chimie théorique et/ou physique

I.C. Gerber, Adlen Smiri, Samir Lounis, Sihem Jaziri. Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations. Journal of Physics: Condensed Matter, 2019, 31 (46), pp.465802. ⟨10.1088/1361-648X/ab360b⟩. ⟨hal-02366327⟩