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| Hauptseite > Publikationsdatenbank > Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations > print |
| Hauptseite > Publikationsdatenbank > Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations > print |
| 001 | 865061 | ||
| 005 | 20210130002858.0 | ||
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| 100 | 1 | _ | |a Smiri, Adlen |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations |
| 260 | _ | _ | |a Bristol |c 2019 |b IOP Publ.80390 |
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| 520 | _ | _ | |a 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. |
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| 773 | _ | _ | |a 10.1088/1361-648X/ab360b |g Vol. 31, no. 46, p. 465802 - |0 PERI:(DE-600)1472968-4 |n 46 |p 465802 |t Journal of physics / Condensed matter Condensed matter |v 31 |y 2019 |x 1361-648X |
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