%0 Journal Article
%A Smiri, Adlen
%A Gerber, Iann C
%A Lounis, Samir
%A Jaziri, Sihem
%T Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations
%J Journal of physics / Condensed matter Condensed matter
%V 31
%N 46
%@ 1361-648X
%C Bristol
%I IOP Publ.80390
%M FZJ-2019-04623
%P 465802
%D 2019
%X 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 term (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 ferromagnetic 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 neighbor Mo-sites of the armchair chain. Clustering is energetically favorable but it strongly reduces the ferromagnetic exchange energies. Furthermore, in term of electronic properties, we show that the Mn-doped MoS2 monolayer can change its electronic behavior from semiconductor to half-metallic depending on the doping configuration. Our results suggest that ordering the Mn dopants on MoS2 monolayer is needed to increase its potential ferromagnetism.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:31349244
%U <Go to ISI:>//WOS:000482010000002
%R 10.1088/1361-648X/ab360b
%U https://juser.fz-juelich.de/record/865061