Journal Article

FZJ-2019-04623

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dependence of the magnetic interactions in MoS 2 monolayer on Mn-doping configurations

Smiri, A. (Corresponding author) ; Gerber, I. C. ; Lounis, S.FZJ* ; Jaziri, S.

2019
IOP Publ.80390 Bristol

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Please use a persistent id in citations: http://hdl.handle.net/2128/24172  doi:10.1088/1361-648X/ab360b

Abstract: 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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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. Dynasore - Dynamical magnetic excitations with spin-orbit interaction in realistic nanostructures (681405) (681405)

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; National-Konsortium ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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