Giant spin-orbit splitting of point defect states in monolayer WS${}_2$

Abstract

The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this Article we chose the representative monolayer WS\sub{2} slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC) on the corresponding defect states. We found that the S monovacancy (V\sub{S} ) and S interstitial (adatom) have the lowest formation energies. In the case of V\sub{S} and both of the W\sub{S and W\sub{S2} antisites, the defect states exhibit giant splitting up to 296 meV when SOC is considered. Depending on the relative position of the defect state with respect to the conduction band minimum (CBM), the hybrid functional HSE will either increase the splitting by up to 60 meV (far from CBM), or decrease the splitting by up to 57 meV (close to CBM). Furthermore, we found that both the W\sub{S} and W\sub{S2} antisites possess a magnetic moment of 2 ${\mu }_B$ localized at the antisite W atom and the neighboring W atoms. All these findings provide new insights in the defect behavior under SOC point to new possibilities for spintronics applications for TMDs.

8 pages, 6 figures

References in corpus (8)

• Graphene Spintronics
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• Intrinsic spin Hall effect in monolayers of group-VI dichalcogenides: A first-principles study
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• A systematic study of structural, electronic and optical properties of atomic scale defects in 2D transition metal dichalcogenides MX${}_2$ (M = Mo,W; X = S, Se, Te)
• Electronic structure, spin-orbit coupling, and interlayer interaction in bulk MoS2 and WS2
• Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2

Cited by in corpus (23)

• Large spin-orbit splitting of deep in-gap defect states of engineered sulfur vacancies in monolayer WS2
• Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides
• How Substitutional Point Defects in Two-Dimensional WS${}_2$ Induce Charge Localization, Spin-Orbit Splitting, and Strain
• Antisite defect qubits in monolayer transition metal dichalcogenides
• Electronic and Optical Properties of Vacancy Defects in Transition Metal Dichalcogenides
• Defect-induced large spin-orbit splitting in the monolayer of PtSe${}_2$
• Structural, electronic, and magnetic properties of Vanadium-based Janus dichalcogenide monolayers: A first-principles study
• High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
• Origins of minimized lattice thermal conductivity and enhanced thermoelectric performance in WS2/WSe2 lateral superlattice
• Magneto-optical Kerr effect in spin split two-dimensional massive Dirac materials
• First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics
• Valley Degree of Freedom in Two-Dimensional van der Waals Materials
• Conductance of quantum spin Hall edge states from first principles: the critical role of magnetic impurities and inter-edge scattering
• Spin splitting with persistent spin textures induced by the line defect in 1T-phase of monolayer transition metal dichalcogenides
• Symmetry breaking and spin-orbit coupling for individual vacancy-induced in-gap states in MoS2 monolayers
• Atomistic $T$-matrix theory of disordered 2D materials: Bound states, spectral properties, quasiparticle scattering, and transport
• DFT study of itinerant ferromagnetism in $p$-doped monolayers of MoS${}_2$
• DFT+U Investigation of magnetocrystalline anisotropy of Mn-doped transition-metal dichalcogenides monolayers
• Tunneling spectroscopy of localized states of ${\mathrm{WS}}_2$ barriers in vertical van der Waals heterostructures
• Room-temperature superparamagnetism due to giant magnetic anisotropy in Mo${}_S$ defected single-layer MoS${}_2$
• A Hybrid-DFT Study of Intrinsic Point Defects in $M{X}_2$ ($M$=Mo, W; $X$=S, Se) Monolayers
• A DFT study of the structural and electronic properties of single and double acceptor dopants in MX2 monolayers
• Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer