Electronic and Magnetic Properties of Transition Metal-Doped MoS2 Monolayer: First-Principles Calculations
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Date
2023
Journal Title
Journal ISSN
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Publisher
PSS
Abstract
Density 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.
Description
This article is published by PSS 2023 and is also available at 10.1002/pssb.202200337