Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS${}_2$

Abstract

In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS${}_2$ and similar transition metal dichalcogenides. We show that the electronic properties of multilayer systems can be reproduced in terms of a tight-binding modelling of the single-layer hopping terms by simply adding the proper interlayer hoppings ruled by the chalcogenide atoms. We show that such tight-binding model permits to understand and control in a natural way the transition between a direct-gap band structure, in single-layer systems, to an indirect gap in multilayer compounds in terms of a momentum/orbital selective interlayer splitting of the relevant valence and conduction bands. The model represents also a suitable playground to investigate in an analytical way strain and finite-size effects.

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Cited by in corpus (180)

• Local strain engineering in atomically thin MoS2
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• Exciton physics and device application of two-dimensional transition metal dichalcogenide semiconductors
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus
• Strain engineering in semiconducting two-dimensional crystals
• Colloquium: Spintronics in graphene and other two-dimensional materials
• Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
• Gate-induced Superconductivity in atomically thin MoS2 crystals
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• Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides
• Helicity resolved Raman scattering of MoS2, MoSe2, WS2 and WSe2 atomic layers
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
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• Analytical approach to excitonic properties of MoS2
• A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
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• Ising Superconductivity and Majorana Fermions in Transition Metal Dichalcogenides
• Theory of strain in single-layer transition metal dichalcogenides
• Possible Topological Superconducting Phases of MoS${}_2$
• Electronic Structure of Epitaxial Single-Layer MoS${}_2$
• Quantum Spin Hall Effect in Two-dimensional Crystals of Transition Metal Dichalcogenides
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• Single-layer MoS${}_2$ on Au(111): band gap renormalization and substrate interaction
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• Synthesis of Epitaxial Single-Layer MoS${}_2$ on Au(111)
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• How Substitutional Point Defects in Two-Dimensional WS${}_2$ Induce Charge Localization, Spin-Orbit Splitting, and Strain
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• Edge modes in zigzag and armchair ribbons of monolayer MoS${}_2$
• Graphene-based Antennas for Terahertz Systems: A Review
• Tuning the Electronic Structure of Monolayer Graphene/MoS2 van der Waals Heterostructures via Interlayer Twist
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• Direct determination of momentum resolved electron transfer in the photo-excited MoS2/WS2 van der Waals heterobilayer by TR-ARPES
• Excitonic structure of the optical conductivity in MoS${}_2$ monolayers
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• A Tight Binding Approach to Strain and Curvature in Monolayer Transition-Metal Dichalcogenides
• Gate-Defined One-Dimensional Channel and Broken Symmetry States in MoS${}_2$ van der Waals Heterostructures
• Atomically inspired $k\cdot p$ approach and valley Zeeman effect in transition metal dichalcogenide monolayers
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• Exciton landscape in van der Waals heterostructures
• Inverse Funnel Effect of Excitons in Strained Black Phosphorus
• Qsymm: Algorithmic symmetry finding and symmetric Hamiltonian generation
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• Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS${}_2$, MoSe${}_2$, WS${}_2$ and WSe${}_2$
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• Magneto-optical transport properties of monolayer WSe2
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• Yu-Shiba-Rusinov states and topological superconductivity in Ising paired superconductors
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• Spin structure of K valleys in single-layer WS${}_2$ on Au(111)
• Valley Plasmonics in the Dichalcogenides
• Band nesting, massive Dirac Fermions and Valley Lande and Zeeman effects in transition metal dichalcogenides: a tight-binding model
• Strain-induced bound states in transition-metal dichalcogenide bubbles
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Measure of Diracness in two-dimensional semiconductors
• Intrinsic electron spin relaxation due to the D'yakonov-Perel' mechanism in monolayer MoS${}_2$
• Symmetry-forbidden intervalley scattering by atomic defects in monolayer transition-metal dichalcogenides
• Large Exciton Binding Energy in the Bulk van der Waals Magnet CrSBr
• Crystal-field effects in graphene with interface-induced spin-orbit coupling
• Tutorial: Exciton resonances for atomically-thin optics
• Spin-valley system in a gated MoS${}_2$-monolayer quantum dot
• Accessing the spectral function of in operando devices by angle-resolved photoemission spectroscopy
• Tunable topological Nernst effect in 2D transition metal dichalcogenides
• Spin susceptibility of two-dimensional transition metal dichalcogenides
• Hidden Breathing Kagome Topology in Hexagonal Transition Metal Dichalcogenides
• Electronic and Optical properties of transition metal dichalcogenides under symmetric and asymmetric field-effect doping
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• Comprehensive tunneling spectroscopy of quasi-freestanding MoS${}_2$ on graphene on Ir(111)
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• Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model
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• Ag and Au Atoms Intercalated in Bilayer Heterostructures of Transition Metal Dichalcogenides and Graphene
• Electronic Properties of Defective MoS${}_2$ Monolayers Subject to Mechanical Deformations: A First-Principles Approach
• Floquet Spectrum and Two-Terminal Conductance of a Transition Metal Dichalcogenide Ribbon under a Circularly Polarized Laser Field
• Tight-binding Piezoelectric Theory and Electromechanical Coupling Correlations for Transition Metal Dichalcogenide Monolayers
• Interplay of valley polarization and dynamic nuclear polarization in 2D transition metal dichalcogenides
• Non-Generic Dispersion of Excitons in the Bulk of WSe${}_2$
• Transient Hot Electron Dynamics in Single-Layer TaS${}_2$
• Probing the interlayer coupling in 2$H$-NbS${}_2$ via soft x-ray angle-resolved photoemission spectroscopy
• Transport properties of spin-triplet superconducting monolayer $Mo{S}_2$
• Quantitative determination of interlayer electronic coupling at various critical points in bilayer MoS2
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• Impact of atomic reconstruction on optical spectra of twisted TMD homobilayers
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• Proximity induced spin-orbit splitting in graphene nanoribbons on transition metal dichalcogenides
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• Spatiotemporal dynamics of moiré excitons in van der Waals heterostructures
• Dirac plasmons in bipartite lattices of metallic nanoparticles
• Triangular lattice exciton model
• Entropy per particle spikes in the transition metal dichalcogenides
• Spin triplet superconducting pairing in doped MoS${}_2$
• DFT2kp: effective kp models from ab-initio data
• Excitonic thermalization bottleneck in twisted TMD heterostructures
• Tuning flat bands by interlayer interaction, spin-orbital coupling, and external fields in twisted homotrilayer MoS${}_2$
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• Third-order Optical Nonlinearity in Two-dimensional Transition Metal Dichalcogenides
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• Scanning gate microscopy mapping of edge current and branched electron flow in a transition metal dichalcogenide nanoribbon and quantum point contact
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• Stability of edge magnetism against disorder in zigzag MoS${}_2$ nanoribbons
• Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures
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• Decoding the DC and optical conductivities of disordered MoS${}_2$ films: an inverse problem
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• Near-field refractometry of van der Waals crystals
• Flat Band Generation through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides
• Review of the tight-binding method applicable to the properties of moiré superlattices
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