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 (21)

• Atomically thin MoS2: A new direct-gap semiconductor
• Two Dimensional Atomic Crystals
• Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides
• Local strain engineering in atomically thin MoS2
• Hopping Transport through Defect-induced Localized States in Molybdenum Disulfide
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Colloquium: The transport properties of graphene: An introduction
• High Mobility Ambipolar MoS2 Field-Effect Transistors: Substrate and Dielectric Effects
• Electrical Tuning of Valley Magnetic Moment via Symmetry Control
• Electronic transport in graphene: A semi-classical approach including midgap states
• Electronic transport and device prospects of monolayer molybdenum disulphide grown by chemical vapour deposition
• Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS${}_2$
• 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
• Defect-induced conductivity anisotropy in MoS2 monolayers
• Line Defects in Molybdenum Disulfide Layers
• Longitudinal and spin/valley Hall optical conductivity in single layer $Mo{S}_2$
• Optical conductivity of disordered graphene beyond the Dirac cone approximation
• Intrinsic optical conductivity of modified-Dirac fermion systems
• Enhanced Screening in Chemically Functionalized Graphene

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