Electronic and Magnetic Properties of Transition Metal-Doped MoS2 Monolayer: First-Principles Calculations

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dc.contributor.authorMARTIN, HENRY
dc.contributor.authorBoakye, Dennis
dc.contributor.authorLabik, Linus K.
dc.contributor.authorBritwum, Akyana
dc.contributor.authorNunoo, Oswald Ashirifi
dc.contributor.authorElloh, Van W.
dc.contributor.authorKwakye-Awuah, Bright
dc.contributor.authorYaya, Abu
dc.contributor.authorAbavare, Eric K. K.
dc.contributor.orcid0000-0003-0173-1238
dc.date.accessioned2024-12-18T10:45:49Z
dc.date.available2024-12-18T10:45:49Z
dc.date.issued2023
dc.descriptionThis article is published by PSS 2023 and is also available at 10.1002/pssb.202200337
dc.description.abstractDensity functional theory in the framework of generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof to investigate the effects of some selected transition metal (TM) and rare-earth metal (RE) dopants on the electronic and magnetic properties of a 2D molybdenum disulfide (MoS2) monolayer is reported. The results demonstrate that it is energetically stable to incorporate Ni and Cu in MoS2 structure under Mo-rich conditions. The pristine MoS2 monolayer has a calculated direct bandgap of 1.70 eV and experiences significant reduction in the gap due to the defects. There is observed induced magnetic behavior due to the tight binding effect originating from the localized dopants and the nearest-neighbor Mo atoms, with magnetic moments ranging between 0.82 and 3.00 μB. Some of the dopants result in 100% spin polarization which is useful for engineering spin filter devices on magnetic MoS2 nanostructures.
dc.description.sponsorshipKNUST
dc.identifier.uri10.1002/pssb.202200337
dc.identifier.urihttps://ir.knust.edu.gh/handle/123456789/16061
dc.language.isoen
dc.publisherPSS
dc.titleElectronic and Magnetic Properties of Transition Metal-Doped MoS2 Monolayer: First-Principles Calculations
dc.typeArticle
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