Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2

Abstract

Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of semiconducting transition metal dichalcogenides with the form $M$S${}_2$, where $M$=Mo or W. The electronic structure is considered within a six bands tight-binding model, which accounts for the relevant combination of $d$ orbitals of the metal $M$ and $p$ orbitals of the chalcogen $S$. We use the Kubo formula for the calculation of the conductivity in samples with different distributions of disorder. We find that $M$ and/or S defects create mid-gap states that localize charge carriers around the defects and which modify the optical and transport properties of the material, in agreement with recent experiments. Furthermore, our results indicate a much higher mobility for $p$-doped WS${}_2$ in comparison to MoS${}_2$.

References in corpus (9)

• Two Dimensional Atomic Crystals
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Colloquium: The transport properties of graphene: An introduction
• Electronic transport in graphene: A semi-classical approach including midgap states
• Resonant scattering by realistic impurities in graphene
• Modeling electronic structure and transport properties of graphene with resonant scattering centers
• Intervalley Scattering and Localization Behaviors of Spin-Valley Coupled Dirac Fermions
• Intrinsic optical conductivity of modified-Dirac fermion systems
• Enhanced Screening in Chemically Functionalized Graphene

Cited by in corpus (25)

• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Ultrafast Dynamics of Defect-Assisted Electron-Hole Recombination in Monolayer MoS2
• MoS2 Quantum Dot/Graphene Hybrids for Advanced Interface Engineering of CH3NH3PbI3 Perovskite Solar Cell with Efficiency over 20%
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• How Substitutional Point Defects in Two-Dimensional WS${}_2$ Induce Charge Localization, Spin-Orbit Splitting, and Strain
• Transport and Optical Properties of Single- and Bilayer Black Phosphorus with Defects
• Hot-electron cooling by acoustic and optical phonons in monolayers of MoS${}_2$ and other transition-metal dichalcogenides
• Fast Exciton Annihilation by Capture of Electrons or Holes by Defects via Auger Scattering in Monolayer Metal Dichalcogenides
• High Intrinsic Mobility and Ultrafast Carrier Dynamics in Multilayer Metal Dichalcogenide MoS2
• Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater-Koster Tight-Binding Model
• Random State Technology
• Multiple Quantum Phases in Graphene with Enhanced Spin-Orbit Coupling: From the Quantum Spin Hall Regime to the Spin Hall Effect and a Robust Metallic State
• Unveiling Defect-Mediated Carrier Dynamics in Monolayer Semiconductors by Spatiotemporal Microwave Imaging
• Collective excitations and plasmon spectrum in twisted bilayer graphene near the magic angle
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Symmetry-forbidden intervalley scattering by atomic defects in monolayer transition-metal dichalcogenides
• Atomistic $T$-matrix theory of disordered 2D materials: Bound states, spectral properties, quasiparticle scattering, and transport
• Sublattice dependence and gate-tunability of midgap and resonant states induced by native dopants in Bernal-stacked bilayer graphene
• Detecting charge transfer at defects in 2D materials with electron ptychography
• The deep-acceptor nature of the chalcogen vacancies in 2D transition-metal dichalcogenides
• Defects, band bending and ionization rings in MoS2
• Decoding the DC and optical conductivities of disordered MoS${}_2$ films: an inverse problem
• Large scale calculations of thermoelectric transport coefficients: a case study of γ-graphyne with point defects
• Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals
• Electronic and optical properties of the thio-apatites phases Ba${}_5$(VS${}_{\alpha }$O${}_{\beta }$)${}_3$X [X=Cl, F, Br, I]: impact of multiple anionic substitution