This title appears in the Scientific Report :
2019
Please use the identifier:
http://hdl.handle.net/2128/24172 in citations.
Please use the identifier: http://dx.doi.org/10.1088/1361-648X/ab360b in citations.
Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations
Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations
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-substi...
Saved in:
Personal Name(s): | Smiri, Adlen (Corresponding author) |
---|---|
Gerber, Iann C / Lounis, Samir / Jaziri, Sihem | |
Contributing Institute: |
JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Published in: | Journal of physics / Condensed matter Condensed matter, 31 (2019) 46, S. 465802 |
Imprint: |
Bristol
IOP Publ.80390
2019
|
PubMed ID: |
31349244 |
DOI: |
10.1088/1361-648X/ab360b |
Document Type: |
Journal Article |
Research Program: |
Dynamical magnetic excitations with spin-orbit interaction in realistic nanostructures Controlling Spin-Based Phenomena |
Link: |
Restricted Restricted OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1088/1361-648X/ab360b in citations.
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. |