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First-Principles Study of Carrier-Mediated and Vacancy-Induced Ferromagnetism in Molybdenum Disulfide Monolayer
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HomeSolid State PhenomenaSolid State Phenomena Vol. 323First-Principles Study of Carrier-Mediated and...

First-Principles Study of Carrier-Mediated and Vacancy-Induced Ferromagnetism in Molybdenum Disulfide Monolayer

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Abstract:

We have investigated the magnetic properties of semiconducting molybdenum disulfide (MoS₂) monolayer (ML) using the plane wave self-consistent field (PWscf) method within the framework of density functional theory (DFT). The pristine semiconducting bulk MoS₂ is nonmagnetic (NM), due to the spin pairing of two electrons. We have indicated that the carrier-mediated ferromagnetism is available on the MoS₂ ML as both the hole and electron carriers. The ordinary neutral S (V_S⁰) vacancy creates the localized vacancy defect level and this level does not create the ferromagnetic (FM) state due to the spin pairing of two electrons by three Mo dangling bonds. While we have shown that the FM state is possible to create the FM state, due to the additional hole and electron carriers on the valency band and localized vacancy defect level by positively and negatively charged S (V_S¹⁺and V_S^1-) and positively charged Mo (V_Mo¹⁺) vacancies.

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Advanced Research in Materials Science IV

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Solid State Phenomena (Volume 323)

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166-174

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https://doi.org/10.4028/www.scientific.net/SSP.323.166

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Online since:

August 2021

Authors:

Namsrai Tsogbadrakh*

Keywords:

Charged Vacancies, DFT, Electron Carriers, GGA, Hole Carriers, Neutral Vacancies, PWscf, Transition Metal Dichalcogenides

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