Reduction of Magnetic Interaction Due to Clustering in Doped Transition-Metal Dichalcogenides: A Case Study of Mn, V, Fe-Doped $\mathrm{WS}{\mathrm{e}}_2$

Abstract

Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopants, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in the Fe-, Mn-, and V-doped WSe2~ in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2~becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms.

References in corpus (18)

• Spintronics: Fundamentals and applications
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Ferromagnetism in semiconductors and oxides: prospects from a ten years' perspective
• Giant Tunneling Magnetoresistance in Spin-Filter van der Waals Heterostructures
• Robust Intrinsic Ferromagnetism and Half Semiconductivity in Stable Two-Dimensional Single-Layer Chromium Trihalides
• Skyrmions in the moiré of van der Waals 2D magnets
• Quantum Anomalous Hall Effect in Single-layer and Bilayer Graphene
• Ferromagnetism in laser deposited anatase Ti${}_{1-x}$Co${}_x$O$_{2-$δ$}$ films
• Two dimensional magnets: Forgotten history and recent progress towards spintronic applications
• Room-temperature ferromagnetism in monolayer WSe2 semiconductor via vanadium dopant
• Ferromagnetism in Mn doped GaAs due to substitutional-interstitial complexes
• Twist engineering of the two-dimensional magnetism in double bilayer chromium triiodide homostructures
• Exchange coupling in transition metal monoxides: Electronic structure calculations
• Lattice-switch Monte Carlo
• Quantum rescaling, domain metastability and hybrid domain-walls in two-dimensional CrI3 magnets
• Critical behavior of ferromagnets CrI3, CrBr3, CrGeTe3, and anti-ferromagnet FeCl2: a detailed first-principles study