Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides

Abstract

Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the pronounced spin-orbit coupling, the ultra-strong Coulomb interaction, and the rich physics associated with the valley degree of freedom. These 2D TMDs exhibit great potentials for device applications and have attracted vast interest for the exploration of new physics. 2D TMDs have complex electronic structures which underlie their physical properties. Here we review the bulk electronic structures in these new 2D materials as well as the theoretical models developed at different levels, along which we sort out the understandings on the origins of a variety of properties observed or predicted.

25 pages, 6 figures. Review article, published online on Chem Soc Rev in Dec 2014. Posted with permission after the 12 months' embargo period

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Cited by in corpus (145)

• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Moiré excitons: from programmable quantum emitter arrays to spin-orbit coupled artificial lattices
• Quantum anomalous Hall effect from intertwined moiré bands
• Valley Vortex States in Sonic Crystals
• Directly visualizing the momentum forbidden dark excitons and their dynamics in atomically thin semiconductors
• Near-direct bandgap $WS{e}_2$/$Re{S}_2$ type-II pn heterojunction for enhanced ultrafast photodetection and high-performance photovoltaics
• One-Dimensional Moiré Excitons in Transition-Metal Dichalcogenide Heterobilayers
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• Optical properties of atomically thin transition metal dichalcogenides: Observations and puzzles
• High quality atomically thin PtSe2 films grown by molecular beam epitaxy
• Interlayer coupling in commensurate and incommensurate bilayer structures of transition metal dichalcogenides
• Shubnikov-de Haas oscillations of high mobility holes in monolayer and bilayer WSe${}_2$: Landau level degeneracy, effective mass, and negative compressibility
• Moiré Excitons Correlated with Superlattice Structure in Twisted WSe${}_2$/WSe${}_2$ Homobilayers
• Large valley splitting in monolayer WS${}_2$ by proximity coupling to an insulating antiferromagnetic substrate
• Brightened spin-triplet interlayer excitons and optical selection rules in van der Waals heterobilayers
• Proximity exchange effects in MoSe${}_2$ and WSe${}_2$ heterostructures with CrI${}_3$: twist angle, layer, and gate dependence
• Electrical tuning of layer-polarized exciton gases in WSe2 bilayers
• A full superconducting dome of strong Ising protection in gated monolayer WS2
• Electrically tunable valley dynamics in twisted WSe${}_2$/WSe${}_2$ bilayers
• Strain-tunable orbital, spin-orbit, and optical properties of monolayer transition-metal dichalcogenides
• Molecular-beam epitaxy of monolayer and bilayer WSe2: A scanning tunneling microscopy/spectroscopy study and deduction of exciton binding energy
• Theory of 2D crystals: graphene and beyond
• Magneto-optics in transition metal diselenide monolayers
• Visualizing Band Offsets and Edge States in Bilayer-Monolayer Transition Metal Dichalcogenides Lateral Heterojunction
• Valley-Layer Coupling: A New Design Principle for Valleytronics
• Tunable bilayer Hubbard model physics in twisted WSe2
• Momentum-Dark Intervalley Exciton in Monolayer Tungsten Diselenide Brightened via Chiral Phonon
• Valley-selective chiral phonon replicas of dark excitons and trions in monolayer WSe2
• Direct observation of local Rashba spin polarization and spin-layer locking in centrosymmetric monolayer PtSe${}_2$
• Highly Valley-Polarized Singlet and Triplet Interlayer Excitons in van der Waals Heterostructure
• Moiré excitons in MoSe${}_2$-WSe${}_2$ heterobilayers and heterotrilayers
• Line and Point Defects in MoSe2 Bilayer Studied by Scanning Tunneling Microscopy and Spectroscopy
• Dark excitons and the elusive valley polarization in transition metal dichalcogenides
• MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials
• $C_n$-symmetric higher-order topological crystalline insulators in atomically thin transition-metal dichalcogenides
• Intrinsic exciton states mixing and non-linear optical properties in transition metal dichalcogenide monolayers
• Electrically tunable organic-inorganic hybrid polaritons with monolayer WS2
• Robust parity-mixed superconductivity in disordered monolayer transition metal dichalcogenides
• Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
• Spin-valley qubit in nanostructures of monolayer semiconductors: Optical control and hyperfine interaction
• Growth, stabilization and conversion of semi-metallic and semiconducting phases of MoTe2 monolayer by molecular-beam epitaxy
• Spin-orbital coupling effect on power factor in semiconducting transition-metal dichalcogenide monolayers
• Odd-parity superconductivity in bilayer transition metal dichalcogenides
• Femtosecond valley polarization and topological resonances in transition metal dichalcogenides
• Twist-angle engineering of excitonic quantum interference and optical nonlinearities in stacked 2D semiconductors
• Bright excitons with negative-mass electrons
• Dark trions and biexcitons in WS2 and WSe2 made bright by e-e scattering
• Unconventional superconducting gap structure protected by space group symmetry
• Controlled Growth of Large-Area Bilayer Tungsten Diselenides with Lateral P-N Junctions
• Fine structure of $\mathrm{K}$-excitons in multilayers of transition metal dichalcogenides
• Bridging the gap between atomically thin semiconductors and metal leads
• Electronic localization in twisted bilayer MoS${}_2$ with small rotation angle
• Interface excitons at lateral heterojunctions in monolayer semiconductors
• Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides
• Two-Dimensional Valley Electrons and Excitons in Noncentrosymmetric 3R MoS${}_2$
• Quantum anomalous Hall effect in stable 1T-YN${}_2$ monolayer with a large nontrivial band gap and high Chern number
• SpaceGroupIrep: A package for irreducible representations of space group
• Tunable spin-polarized edge currents in proximitized transition metal dichalcogenides
• Chemical trends of deep levels in van der Waals semiconductors
• Dissipation and geometry in nonlinear quantum transports of multiband electronic systems
• 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${}_2$
• Auger recombination of dark excitons in $\mathrm{W}{\mathrm{S}}_2$ and $\mathrm{WS}{\mathrm{e}}_2$ monolayers
• Disentangling the effects of doping, strain and defects in monolayer WS2 by optical spectroscopy
• Lateral heterostructures and one-dimensional interfaces in 2D transition metal dichalcogenides
• Giant proximity exchange and valley splitting in transition metal dichalcogenide/$h\mathrm{BN}$/(Co, Ni) heterostructures
• Gate-Controlled Quantum Dots Based on Two-Dimensional Materials
• Valley and spin pump by scattering at non-magnetic disorders
• Tunable spin and valley excitations of correlated insulators in $\Gamma$-valley moiré bands
• Emergence of highly linearly polarized interlayer exciton emission in MoSe${}_2$/WSe${}_2$ heterobilayers with transfer-induced layer corrugation
• Band nesting, massive Dirac Fermions and Valley Lande and Zeeman effects in transition metal dichalcogenides: a tight-binding model
• Strong manipulation of the valley splitting upon twisting and gating in MoSe${}_2$/CrI${}_3$ and WSe${}_2$/CrI${}_3$ van der Waals heterostructures
• Zeeman spectroscopy of excitons and hybridization of electronic states in few-layer WSe${}_2$, MoSe${}_2$ and MoTe${}_2$
• Theory of moiré localized excitons in transition-metal dichalcogenide heterobilayers
• Flipping exciton angular momentum with chiral phonons in MoSe${}_2$/WSe${}_2$ heterobilayers
• Moiré induced topology and flat bands in twisted bilayer WSe${}_2$: A first-principles study
• Resonant and Bound States of Charged Defects in Two-Dimensional Semiconductors
• First principles calculations of the interface properties of amorphous-Al2O3/MoS2 under non-strain and biaxial strain conditions
• Spatially indirect intervalley excitons in bilayer WSe2
• Optical selection rules for excitonic Rydberg series in the massive Dirac cones of hexagonal 2D materials
• Massive Dirac fermions in moiré superlattices: a route towards topological flat minibands
• Fundamental exciton linewidth broadening in monolayer transition metal dichalcogenides
• Strain-Engineered Widely-Tunable Perfect Absorption Angle in Black Phosphorus from First-Principles
• Topological and magnetic phase transition in silicene-like zigzag nanoribbons
• Engineering photonic environments for two-dimensional materials
• Valley Polarization-Electric Dipole Interference and Nonlinear Chiral Selection Rules in Monolayer WSe${}_2$
• Landau Levels in 2D materials using Wannier Hamiltonians obtained by first principles
• Comprehensive tunneling spectroscopy of quasi-freestanding MoS${}_2$ on graphene on Ir(111)
• Quasicrystalline electronic states in twisted bilayers and the effects of interlayer and sublattice symmetries
• Exciton-polaritons in multilayer WSe${}_2$ in a planar microcavity
• Bridging the small and large in twisted transition metal dicalcogenide homobilayers: a tight binding model capturing orbital interference and topology across a wide range of twist angles
• Ultrafast exciton relaxation in monolayer transition metal dichalcogenides
• Interference of the Bloch phase in layered materials with stacking shifts
• Impact of indirect transitions on valley polarization in WS${}_2$ and WSe${}_2$
• Twist versus heterostrain control of optical properties of moiré exciton minibands
• Symmetries and hybridization in the indirect interaction between magnetic moments in MoS${}_2$ nanoflakes
• Canonical Schottky barrier heights of the transition metal dichalcogenide monolayers in contact with a metal
• Chiral topological excitons in the monolayer transition metal dichalcogenides
• Spectroscopic signature of obstructed surface states in SrIn${}_2$P${}_2$
• Tunable properties of excitons in double monolayer semiconductor heterostructures
• The Atomic and Electronic structure of 0° and 60° grain boundaries in MoS2
• Light-matter coupling and non-equilibrium dynamics of exchange-split trions in monolayer WS2
• Keldysh field theory of dynamical exciton condensation transitions in nonequilibrium electron-hole bilayers
• Probing valley filtering effect by Andreev reflection in zigzag graphene nanoribbon
• Multidimensional Analysis of Excitonic Spectra of Monolayers of Tungsten Disulphide: Towards Computer Aided Identification of Structural and Environmental Perturbations of 2D Materials
• Quantum Interference Control of Localized Carrier Distributions in the Brillouin Zone
• Optical properties of MoSe${}_2$ monolayer implanted with ultra-low energy Cr ions
• An efficient method for hybrid density functional calculation with spin-orbit coupling
• Coulomb drag in anisotropic systems: a theoretical study on a double-layer phosphorene
• Monolayer Semiconductor Auger Detector
• Multiple odd-parity superconducting phases in bilayer transition metal dichalcogenides
• Topological phase transition from trigonal warping in van der Waals multilayers
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Reversible edge spin currents in antiferromagnetically proximitized dichalcogenides
• Twisted coupled wire model for a moiré sliding Luttinger liquid
• Ultrafast valley polarization in bilayer graphene
• Proximity-induced spin-polarized magnetocaloric effect in transition metal dichalcogenides
• Quadrupolar and Dipolar Excitons in Bilayer 2$H$-MoSe${}_2$
• Two dimensional semiconductors: optical and electronic properties
• Moiré lattice-induced formation and tuning of hybrid dipolar excitons in twisted WS${}_2$/MoSe${}_2$ heterobilayers
• Waveguiding valley excitons in monolayer transition metal dicalcogenides by dielectric interfaces in the substrate
• Dipolar interactions enhanced by two-dimensional dielectric screening in few-layer van der Waals structures
• Hydrogenic Spin-Valley states of the Bromine donor in 2H-MoTe${}_2$
• Twistronics and moiré superlattice physics in 2D transition metal dichalcogenides
• Switchable valley functionalities of an $n-n^{-}-n$ junction in 2D semiconductors
• Phase coherent transport in bilayer and trilayer MoS2
• Non-Hermitian theory of valley excitons in two-dimensional semiconductors
• Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals
• Electric-field-tunable intervalley excitons and phonon replicas in bilayer WSe${}_2$
• Electrically controllable router of interlayer excitons
• Band-spin-valley coupled exciton physics in antiferromagnetic MnPS${}_3$
• Optically and magnetically addressable valley pseudospin of interlayer excitons in bilayer MoS2
• Monolayer transition metal dichalcogenides under finite-pulse polarized radiation
• Atomic relaxation and electronic structure in twisted bilayer MoS2 with rotation angle of 5.09 degrees
• Direct measurement of broken time-reversal symmetry in centrosymmetric and non-centrosymmetric atomically thin crystals with nonlinear Kerr rotation
• Silicon nanoantennas for tailoring the optical properties of MoS2 monolayers
• Topological nature of in-gap bound states in disordered large-gap monolayer transition metal dichalcogenides
• Pump-driven opto-magnetic properties in semiconducting transition-metal dichalcogenides: an analytical model
• Nonlinear optics in the electron-hole continuum in 2D semiconductors: two-photon transition, second harmonic generation and valley current injection
• Origin of Moiré Potentials in WS${}_2$/WSe${}_2$ Heterobilayers: Contributions from Lattice Reconstruction and Interlayer Charge Transfer
• Electronic phonon-induced magnetism in moiré Mott-Wigner crystals
• Robust Interlayer Exciton Interplay in Twisted van der Waals Heterotrilayer on a Broadband Bragg Reflector up to Room Temperature
• Interlayer Coupling Effect in van der Waals Heterostructures of Transition Metal Dichalcogenides
• Brightening interlayer excitons by electric-field-driven hole transfer in bilayer WSe2
• Hyperfine interaction in atomically thin transition metal dichalcogenides
• Spin-valley qubits in gated quantum dots in a single layer of transition metal dichalcogenides