Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States

Abstract

We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that monolayer MoS2 possesses a large and diverse number of strongly bound excitonic states with novel k-space characteristics that were not previously seen experimentally or theoretically. The absorption spectrum is shown to be dominated by excitonic states with binding energy close to $1$~eV and by strong electron-phonon broadening in the visible to ultra-violet range. Our results explain recent experimental measurements and resolve inconsistencies between previous GW-BSE calculations.

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Cited by in corpus (486)

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• Optical spectroscopy of excited exciton states in MoS2 monolayers in van der Waals heterostructures
• Ultrafast Band Structure Control of a Two-Dimensional Heterostructure
• Giant paramagnetism induced valley polarization of electrons in charge-tunable monolayer MoSe2
• Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
• Screened Strong Coupling of Excitons in Multilayer WS2 with Collective Plasmonic Resonances
• Giant spin-splitting and gap renormalization driven by trions in single-layer WS${}_2$/h-BN heterostructures
• Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
• Rigid band shifts in two-dimensional semiconductors through environmental screening
• Temperature dependent excitonic effects in the optical properties of single-layer MoS${}_2$
• Electric-field switchable second-harmonic generation in bilayer MoS${}_2$ by inversion symmetry breaking
• Cavity control of Excitons in two dimensional Materials
• Efficient spin injection and giant magnetoresistance in Fe/MoS${}_2$/Fe junctions
• Binding energies and spatial structures of small carrier complexes in monolayer transition metal dichalcogenides via diffusion Monte Carlo
• A tight-binding model for MoS${}_2$ monolayers
• Excitons in boron nitride single layer
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• Orbital symmetry and the optical response of single-layer monochalcogenides
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• Inverse Funnel Effect of Excitons in Strained Black Phosphorus
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• Quantum phase transitions of tri-layer excitons in atomically thin heterostructures
• Hot exciton transport in WSe2 monolayers
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• Unconventional Excitonic States with Phonon Sidebands in Layered Silicon Diphosphide
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• Origin of layer dependence in band structures of two-dimensional materials
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• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Exciton-polaritons in transition-metal dichalcogenides and their direct excitation via energy transfer
• On the Optical Properties of Excitons in Buckled 2D Materials in an External Electric Field
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• Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials
• Quasiparticle energy bands and Fermi surfaces of monolayer NbSe${}_2$
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• A colloquium on the variational method applied to excitons in 2D materials
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• Observation of room temperature excitons in an atomically thin topological insulator
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• Superconducting contacts to a monolayer semiconductor
• Exciton routing in the heterostructure of TMD and paraelectrics
• Exploration of the bright and dark exciton landscape and fine structure of MoS${}_2$ (using G${}_0$W${}_0$-BSE)
• MoTe2 as a natural hyperbolic material across the visible and the ultraviolet region
• Strong exciton regulation of Raman scattering in monolayer dichalcogenides
• Fast optical absorption spectra calculations for periodic solid state systems
• Optoelectronic properties of defective MoS${}_2$ and WS${}_2$ monolayers
• Ultrafast exciton relaxation in monolayer transition metal dichalcogenides
• Signatures of electric field and layer separation effects on the spin-valley physics of MoSe${}_2$/WSe${}_2$ heterobilayers: from energy bands to dipolar excitons
• Tunable magneto-optical properties in MoS${}_2$ via defect-induced exciton transitions
• Nano-scale displacement sensing based on Van der Waals interaction
• Room Temperature Terahertz Electroabsorption Modulation by Excitons in Monolayer Transition Metal Dichalcogenides
• Ab initio study of electromagnatic modes in two-dimensional semiconductors: Application to doped phosphorene
• Assessment of the Ab Initio Bethe-Salpeter Equation Approach for the Low-Lying Excitation Energies of Bacteriochlorophylls and Chlorophylls
• Zero point motion and direct/indirect bandgap crossover in layered transition-metal dichalcogenides
• Metal-insulator transition in monolayer MoS${}_2$ via contactless chemical doping
• Optical absorption in disordered monolayer molybdenum disulfide
• Direct Observation of Intravalley Phonon Scattering of 2s Excitons in MoSe${}_2$ and WSe${}_2$ Monolayers
• Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe${}_2$ from First Principles
• Extraordinary Photostability and Davydov Splitting in BN-Sandwiched Single-Layer Tetracene Molecular Crystals
• Microscopic model of the doping dependence of line widths in monolayer transition metal dichalcogenides
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• Dynamical screening effects of substrate phonons on two-dimensional excitons
• Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification
• Exciton spectrum in atomically thin monolayers: The role of hBN encapsulation
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• Photodetection in p-n junctions formed by electrolyte-gated transistors of two-dimensional crystals
• Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
• Excitons in \ce{Mg(OH)2} and \ce{Ca(OH)2} from \textit{ab initio} calculations
• Non-invasive control of excitons in two-dimensional materials
• Intrinsic control of interlayer exciton generation rate in van der Waals materials via Janus layers
• Theory of coherent phonons coupled to excitons
• Attractive Coulomb interaction of 2D Rydberg excitons
• Remarkable band gap renormalization via dimensionality of the layered material C3B
• Dynamical exciton condensates in biased electron-hole bilayers
• Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials
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• Excitonic theory of doping-dependent optical response in atomically thin semiconductors
• Combined tensor network/cluster expansion method using logic gates: Illustrated for (bi-)excitons by a single layer MoS${}_2$ model system
• Valley-selective exciton bistability in a suspended monolayer semiconductor
• Computing Optical Properties of Ultra-thin Crystals
• Computational methods for 2D materials modelling
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• The optical absorption in indirect semiconductor to semimetal PtSe2 arises from direct transitions
• Chiral Topological Excitons in a Chern Band Insulator
• Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
• Chiral excitonics in monolayer semiconductors on patterned dielectric
• Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures
• Cavity exciton-polaritons in two-dimensional semiconductors from first principles
• Dark-state impact on the exciton recombination of WS2 monolayers as revealed by multi-time-scale pump-and-probe spectroscopy
• Interlayer excitonic spectra of vertically stacked MoSe${}_2$/WSe${}_2$ heterobilayers
• Reliable and Broad-range Layer Identification of Au-assisted Exfoliated Large Area MoS${}_2$ and WS${}_2$ Using Reflection Spectroscopic Fingerprints
• Two-dimensional excitons in monolayer transition metal dichalcogenides from simple models and variational calculations
• Expeditious computation of nonlinear optical properties of arbitrary order with native electronic interactions in the time domain
• Emergent bright excitons with Rashba spin-orbit coupling in atomic monolayers
• Large conduction band and Fermi velocity spin splittings due to Coulomb interactions in single-layer MoS_{2}
• Many-Body Effect of Mesoscopic Localized States in MoS${}_2$ Monolayer
• Mn${}_2$C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber
• Comparative study of the binding energy in a thin and ultra-thin organic-inorganic perovskite within dielectric mismatches effects
• Polaritons in an electron gas -- quasiparticles and Landau effective interactions
• Tensor network strategies for calculating biexcitons and trions in monolayer 2D materials beyond the ground state
• Pump-triple sum-frequency-probe spectroscopy of transition metal dichalcogenides
• Optical spectra of 2D monolayers from time-dependent density functional theory
• Distinct Magneto-Optical Response of Frenkel and Wannier Excitons in CrSBr
• Triangular lattice exciton model
• Unidirectional valley-contrasting photo-current in strained transition metal dichalcogenide monolayers
• Nonlinear spectroscopy of excitonic states in transition metal dichalcogenides
• Exciton dissociation in two-dimensional transition metal dichalcogenides: Excited states and substrate effects
• Reshaped Weyl fermionic dispersions driven by Coulomb interactions in MoTe2
• Electronic and magnetic properties of single chalcogen vacancies in MoS${}_2$/Au(111)
• Raman Forbidden Layer-Breathing Modes in Layered Semiconductor Materials Activated by Phonon and Optical Cavity Effects
• Significant Second-Harmonic Generation and Bulk Photovoltaic Effect in Trigonal Selenium and Tellurium Chains
• Charge-carrier complexes in monolayer semiconductors
• Towards room-temperature superfluidity of exciton polaritons in an optical microcavity with an embedded MoS${}_2$ monolayer
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Exchange-Driven Intermixing of Bulk and Topological Surface State by Chiral Excitons in Bi2Se3
• Trion formation resolves observed peak shifts in the optical spectra of transition metal dichalcogenides
• Quantum many-body simulation using monolayer exciton-polaritons in coupled-cavities
• Pairing transition in a double layer with interlayer Coulomb repulsion
• Intrinsic edge excitons in two-dimensional MoS${}_2$
• Quadrupolar and dipolar excitons in symmetric trilayer heterostructures: Insights from first principles theory
• Electron energy-loss spectrum and exciton band structure of ${\mathrm{WSe}}_2$ monolayer studied by ab initio Bethe-Salpeter equation calculations
• Reduced absorption due to defect-localized interlayer excitons in transition metal dichalcogenide-graphene heterostructures
• Phonon screening of excitons in atomically thin semiconductors
• Third-order Optical Nonlinearity in Two-dimensional Transition Metal Dichalcogenides
• Valley-contrasting interband transitions and excitons in symmetrically biased dice model
• Inheritance of the exciton geometric structure from Bloch electrons in two-dimensional layered semiconductors
• Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
• Pseudo-spin triplet superconductivity in transition-metal dichalcogenide monolayers and Andreev reflection in the lateral heterostructures of 2$H$-NbSe${}_2$
• Effect of intravalley and intervalley electron-hole exchange on the nonlinear optical response of monolayer MoSe${}_2$
• Coulomb effects in the absorbance spectra of two-dimensional Dirac materials
• Ultrafast Phonon-Diffuse Scattering as a Tool for Observing Chiral Phonons in Monolayer Hexagonal Lattices
• Excitonic effect on two-photon absorption of two-dimensional semiconductors: Theory and applications to MoS2 and WS2 monolayers
• Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization
• Formation of dark excitons in monolayer transition metal dichalcogenides by a vortex beam: optical selection rules
• Excitonic Tonks-Girardeau and charge-density wave phases in monolayer semiconductors
• Trapping Interlayer Excitons in van der Waals Heterostructures by Potential Arrays
• Imaging Seebeck drift of excitons and trions in MoSe2 monolayers
• Tuning nanowire lasers via hybridization with two-dimensional materials
• Excitonic effects in time-dependent density functional theory from zeros of the density response
• Substrate Effects on the Speed Limiting Factor of WSe${}_2$ Photodetectors
• Multiphoton-pumped UV-Vis transient absorption spectroscopy of 2D materials: basic concepts and recent applications
• Localized Excitons in Defective Monolayer Germanium Selenide
• Coupled exciton internal and center-of-mass motions in two-dimensional semiconductors by a periodic electrostatic potential
• Cross-dimensional valley excitons from Förster coupling in arbitrarily twisted stacks of monolayer semiconductors
• Waveguiding valley excitons in monolayer transition metal dicalcogenides by dielectric interfaces in the substrate
• Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways
• Modelling excitonic Mott transitions in two-dimensional semiconductors
• Strong Effects of Interlayer Interaction on Valence-Band Splitting in Transition Metal Dichalcogenides
• Quantum Confined Luminescence in Two dimensions
• Electron-hole superfluidity controlled by a periodic potential
• Semimetal-Monolayer Transition Metal Dichalcogenides Photodetectors for Wafer-Scale Ultraviolet Photonics
• Ultrafast transient absorption spectroscopy of 2D semiconductors: a review
• Twistronics and moiré superlattice physics in 2D transition metal dichalcogenides
• Large enhancement of infrared absorption due to trimer comprised of doping-N and S-S divacancies in the imperfect monolayer MoS2: A first-principles study
• Phase transitions of polariton condensate in 2D Dirac materials
• Electrostatic control of the trion fine structure in transition metal dichalcogenide monolayers
• Dichotomy of saddle points in energy bands of a monolayer NbSe${}_2$
• Simulating optically-active spin defects with a quantum computer
• Charge quenching at defect states in transition metal dichalcogenide-graphene van der Waals heterobilayers
• 2-dimensional semiconductors pave the way towards dopant based quantum computing
• Quasiparticle gap renormalization driven by internal and external screening in a WS${}_2$ device
• Efficient ionization of two dimensional excitons by intense single cycle terahertz pulses
• Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
• Electron-Doping Induced Semiconductor to Metal Transitions in ZrSe2 Layers via Copper Atomic Intercalation
• Exciton spectrum in two-dimensional transition metal dichalcogenides: The role of Diracness
• Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• Band-spin-valley coupled exciton physics in antiferromagnetic MnPS${}_3$
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• Intermediates of Forming Transition Metal Dichalcogenide Heterostructures Revealed by Machine Learning Simulations
• Ultrasensitive Tunability of the Direct Bandgap of Two-dimensional InSe Flakes via Strain Engineering
• Optical signatures of defects in BiFeO${}_3$
• Promising photovoltaic efficiency of a layered silicon oxide crystal Si${}_3$O
• Unoccupied Topological Surface State in MnBi${}_2$Te${}_4$
• Selectively strong coupling MoS${}_2$ excitons to a metamaterial at room temperature
• Signatures of valley drift in the diversified band dispersions of bright, gray, and dark excitons in MoS2 monolayers under uni-axial strains
• Moiré excitons in generalized Wigner crystals
• Chiral excitonic systems in twisted bilayers from Förster coupling and unconventional excitonic Hall effects
• Enabling the bulk photovoltaic effect in centrosymmetric materials through an external electric field
• Engineering topological exciton structures in two-dimensional semiconductors by a periodic electrostatic potential
• Dual-Polarization SHG Interferometry for Imaging Antiparallel Domains and Stacking Angles of 2D Heterocrystals
• Femtosecond-Nanometer Visualization of Exciton Dynamics in MoSe${}_2$
• Dark-Exciton-Mediated Fano Resonance from a Single Gold Nanostructure Deposited on Monolayer WS2 at Room Temperature
• Fine structure of negatively charged and neutral excitons in monolayer MoS${}_2$
• Two-particle excitations under coexisting electron interaction and disorder
• Broadband optical parametric amplification by two-dimensional semiconductors
• A monolayer transition metal dichalcogenide as a topological excitonic insulator
• Photoluminescence switching in a two-dimensional atomic crystal
• Efficiency of band edge optical transitions of 2D monolayer materials: A high-throughput computational study
• Possible realization of hyperbolic plasmons in a few-layered rhenium disulfide
• Substrate Induced Optical Anisotropy in Monolayer MoS${}_2$
• Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
• Excitonic resonances in thin films of WSe2: From monolayer to bulk material
• Magnetoexcitons and Massive Dirac Fermions in Monolayers of Transition Metal Dichalcogenides in a High Magnetic Field
• Stacking-dependent magnetic ordering in bilayer ScI${}_2$
• Activated Migration of Localized Ligand-Field Excitons in Atomically Thin CrCl3
• Supermoiré-trapped quadrupolar exciton
• Interfacial Polarons Driven by Charge Transfer In WSe2/Cuprate Superconductor Systems
• Deciphering the Intense Post-Gap Absorptions of Monolayer Transition Metal Dichalcogenides
• Hyperfine interaction in atomically thin transition metal dichalcogenides
• Nonlinear optics in the electron-hole continuum in 2D semiconductors: two-photon transition, second harmonic generation and valley current injection
• Momentum Conserved Ultrafast Charge Transfer Dynamics of Interlayer Excitons in vdW Heterostructures
• Ferroelectric driven exciton and trion modulation in monolayer MoSe2 and WSe2
• High-temperature observation of intralayer, interlayer, and Rydberg excitons in bulk van der Waals alloy single crystals
• Machine Learning-Driven Insights into Excitonic Effects in 2D Materials
• Excited-state band structure mapping
• Raman scattering and anomalous Stokes anti-Stokes ratio in MoTe2 atomic layers
• Giant Enhancement of Photoluminescence Emission in Monolayer WS2 by Femtosecond Laser Irradiation
• Ultrafast Insight into High energy (C, D) Excitons in Few Layer WS2
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems
• Semiclassical approach for excitonic spectrum of Coulomb coupling between two Dirac particles
• Momentum resolved ground/excited states and the ultra-fast excited state dynamics of monolayer MoS2
• Symmetries in zero and finite center-of-mass momenta excitons
• Universal absorption of two-dimensional systems
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors