Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2

Abstract

The quasiparticle (QP) band structures of both strainless and strained monolayer MoS${}_2$ are investigated using more accurate many body perturbation \emph{GW} theory and maximally localized Wannier functions (MLWFs) approach. By solving the Bethe-Salpeter equation (BSE) including excitonic effects on top of the partially self-consistent \emph{GW${}_0$} (sc\emph{GW${}_0$}) calculation, the predicted optical gap magnitude is in a good agreement with available experimental data. With increasing strain, the exciton binding energy is nearly unchanged, while optical gap is reduced significantly. The sc\emph{GW${}_0$} and BSE calculations are also performed on monolayer WS${}_2$, similar characteristics are predicted and WS${}_2$ possesses the lightest effective mass at the same strain among monolayers Mo(S,Se) and W(S,Se). Our results also show that the electron effective mass decreases as the tensile strain increases, resulting in an enhanced carrier mobility. The present calculation results suggest a viable route to tune the electronic properties of monolayer transition-metal dichalcogenides (TMDs) using strain engineering for potential applications in high performance electronic devices.

arXiv comment8 pages, 7 figures (submitted to PRB)

References in corpus (13)

• Atomically thin MoS2: A new direct-gap semiconductor
• Two Dimensional Atomic Crystals
• Evolution of Electronic Structure in Atomically Thin Sheets of WS2 and WSe2
• Extraordinary room-temperature photoluminescence in WS2 monolayers
• Low-temperature photocarrier dynamics in monolayer MoS2
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
• An exact Coulomb cutoff technique for supercell calculations
• Excitons in boron nitride nanotubes: dimensionality effects
• Maximally Localized Wannier Functions within the FLAPW formalism
• Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers
• Low-temperature photoluminescence of oxide-covered single-layer MoS2
• Maximally-localized Wannier functions for GW quasiparticles

Cited by in corpus (221)

• Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
• Bandgap Engineering of Strained Monolayer and Bilayer MoS2
• Excitons in atomically thin transition metal dichalcogenides
• Isolation and characterization of few-layer black phosphorus
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• Graphene Spintronics
• Local strain engineering in atomically thin MoS2
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides
• Experimental demonstration of continuous electronic structure tuning via strain in atomically thin MoS2
• Theory of Neutral and Charged Excitons in Monolayer Transition Metal Dichalcogenides
• Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors
• Exciton Binding Energy of Monolayer WS2
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Strain engineering in semiconducting two-dimensional crystals
• Valley Splitting and Polarization by the Zeeman Effect in Monolayer MoSe2
• Origin of indirect optical transitions in few-layer MoS2, WS2 and WSe2
• Photocarrier relaxation in two-dimensional semiconductors
• Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles
• Electronic transport and device prospects of monolayer molybdenum disulphide grown by chemical vapour deposition
• Strain tuning of optical emission energy and polarization in monolayer and bilayer MoS2
• Direct imaging of the band profile in single layer $Mo{S}_2$ on graphite: quasiparticle energy gap, metallic edge states and edge band bending
• Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
• Monolayer MoS2: trigonal warping, "Γ-valley", and spin-orbit coupling effects
• Strong-coupling of WSe2 in ultra-compact plasmonic nanocavities at room temperature
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS${}_2$
• Screening and Many-Body Effects in Two-Dimensional Crystals: Monolayer MoS${}_2$
• Manipulation of the large Rashba spin splitting in polar two-dimensional transition metal dichalcogenides
• Electronic and Thermoelectric Properties of Few-Layer Transition Metal Dichalcogenides
• Piezoresistivity and Strain-induced Band Gap Tuning in Atomically Thin MoS2
• Novel effects of strains in graphene and other two dimensional materials
• Layer-dependent properties of SnS2 and SnSe2 novel two-dimensional materials
• Bright excitons in monolayer transition metal dichalcogenides: from Dirac cones to Dirac saddle points
• Exciton Diamagnetic Shifts and Valley Zeeman Effects in Monolayer WS${}_2$ and MoS${}_2$ to 65 Tesla
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• Revealing exciton masses and dielectric properties of monolayer semiconductors with high magnetic fields
• Valley depolarization due to inter- and intra-valley electron-hole exchange interactions in monolayer MoS${}_2$
• Valley excitons in two-dimensional semiconductors
• Measurement of high exciton binding energy in the monolayer transition-metal dichalcogenides WS2 and WSe2
• Ultrafast Generation of Pseudo-magnetic Field for Valley Excitons in WSe2 Monolayers
• Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides
• Anomalously Robust Valley Polarization and Valley Coherence in Bilayer WS2
• Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations
• How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$
• Photoluminescence of freestanding single- and few-layer MoS2
• Charge-tuneable biexciton complexes in monolayer WSe${}_2$
• Ultra-strong nonlinear optical processes and trigonal warping in MoS${}_2$ layers
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• Effective lattice Hamiltonian for monolayer MoS2 : Tailoring electronic structure with perpendicular electric and magnetic fields
• The dielectric genome of van der Waals heterostructures
• Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
• Optical detection of strain and doping inhomogenieties in single layer MoS2
• Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain
• Controlling the Schottky barrier at MoS2|metal contacts by inserting a BN monolayer
• Predicted Janus SnSSe monolayer: a comprehensive first-principle study
• A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
• Shubnikov-de Haas oscillations of high mobility holes in monolayer and bilayer WSe${}_2$: Landau level degeneracy, effective mass, and negative compressibility
• Fundamental Limits of Exciton-Exciton Annihilation for Light Emission in Transition Metal Dichalcogenide Monolayers
• Possible Topological Superconducting Phases of MoS${}_2$
• Strain-Enhanced Mobility of Monolayer MoS2
• Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides
• High Performance Field-Effect Transistor Based on Multilayer Tungsten Disulfide
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• Variation of the fundamental band gap nature in curved two-dimensional WS2
• Quasiparticle Band Gaps, Excitonic Effects, and Anisotropic Optical Properties of Monolayer Distorted 1-T Diamond-chain Structures
• Revealing Strong Plasmon-Exciton Coupling Between Nano-gap Resonators and Two-Dimensional Semiconductors at Ambient Conditions
• Spin and valley dynamics of excitons in transition metal dichalcogenides monolayers
• Exciton-exciton interaction in transition-metal dichalcogenide monolayers
• The electronic structure and elastic property of monolayer and bilayer transition metal dichalcogenides MX${}_2$ (M=Mo,W;X=O,S,Se,Te): A comparative first-principles study
• Broad Band Optical Properties of Large Area Monolayer CVD Molybdenum Disulfide
• Mobility of 2D materials from first principles in an accurate and automated framework
• Enhanced absorption of monolayer MoS2 with resonant back reflector
• Largely tunable band structures of few-layer InSe by uniaxial strain
• Theory of the special displacement method for electronic structure calculations at finite temperature
• Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
• Interlayer excitons in MoSe${}_2$/WSe${}_2$ heterostructures from first-principles
• Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
• Temperature dependent excitonic effects in the optical properties of single-layer MoS${}_2$
• WS2-graphite dual-ion battery
• Many-body and spin-orbit effects on direct-indirect band gap transition of strained monolayer MoS${}_2$ and WS${}_2$
• Three-particle Complexes in Two-Dimensional Semiconductors
• Engineering of Neutral Excitons and Exciton Complexes in Transition Metal Dichalcogenide Monolayers through External Dielectric Screening
• Strain Tunable Berry Curvature Dipole, Orbital Magnetization and Nonlinear Hall Effect in WSe2 Monolayer
• Nonlinear Optical Properties of Transition Metal Dichalcogenide MX${}_2$ (M = Mo, W; X = S, Se) Monolayers and Trilayers from First-principles Calculations
• Optically discriminating carrier-induced quasiparticle band gap and exciton energy renormalization in monolayer MoS2
• Ambipolar Landau levels and strong band-selective carrier interactions in monolayer WSe${}_2$
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Hot-electron cooling by acoustic and optical phonons in monolayers of MoS${}_2$ and other transition-metal dichalcogenides
• High-temperature superfuidity of the two-component Bose gas in a TMDC bilayer
• Exciton states in monolayer MoSe2: impact on interband transitions
• Collective Excitations in 2D Materials
• Impact of strain on the excitonic linewidth in transition metal dichalcogenides
• Mechanisms of Ultrafast Charge Separation in a PTB7/Monolayer MoS2 van der Waals Heterojunction
• Intrinsic exciton states mixing and non-linear optical properties in transition metal dichalcogenide monolayers
• Magneto-photoluminescence of exciton Rydberg states in monolayer WSe${}_2$
• A possible way to achieve anomalous valley Hall effect by piezoelectric effect in $\mathrm{GdC}{\mathrm{l}}_2$ monolayer
• Strain control of hybridization between dark and localized excitons in a 2D semiconductor
• Electron spin relaxation due to D'yakonov-Perel' and Elliot-Yafet mechanisms in monolayer MoS${}_2$: Role of intravalley and intervalley processes
• Spin Hall effect in spin-valley coupled monolayer transition-metal dichalcogenides
• Excitonic Stark effect in MoS${}_2$ monolayers
• Exciton complexes in low dimensional transition metal dichalcogenides
• Impact of strain on the optical fingerprint of monolayer transition metal dichalcogenides
• Biaxial versus uniaxial strain tuning of single-layer MoS${}_2$
• Temperature Renormalization of Optical Spectra of Monolayer MoS2
• Strain induced mobility modulation in single-layer MoS${}_2$
• Influence of the effective layer thickness on the groundstate and excitonic properties of transition-metal dichalcogenide systems
• Light-Matter Interactions in Two-Dimensional Transition Metal Dichalcogenides: Dominant Excitonic Transitions in mono- and few-layer MoX${}_2$ and Band Nesting
• Control of excitons in multi-layer van der Waals heterostructures
• Pressure-induced gap closing and metallization of MoSe${}_2$ and MoTe${}_2$
• Excitonic effects in two-dimensional semiconductors: Path integral Monte Carlo approach
• Orbital symmetry and the optical response of single-layer monochalcogenides
• Nonlinear optical selection rules of excitons in monolayer transition metal dichalcogenides
• Atomically inspired $k\cdot p$ approach and valley Zeeman effect in transition metal dichalcogenide monolayers
• Injection terahertz laser using the resonant inter-layer radiative transitions in double-graphene-layer structure
• Spatially Resolved Electronic Properties of Single-Layer WS${}_2$ on Transition Metal Oxides
• Optical Absorption by Dirac Excitons in Single-Layer Transition-Metal Dichalcogenides
• Mg(OH)2 -WS2 Heterobilayer: Electric Field Tunable Bandgap Crossover
• Excitation-induced transition to indirect band gaps in atomically thin transition metal dichalcogenide semiconductors
• Trion Species-Resolved Quantum Beats in MoSe2
• Indirect doping effects from impurities in MoS${}_2$/BN heterostructures
• Blue shifting of the A exciton peak in folded monolayer 1H-MoS2
• Model Prediction of Self-Rotating Excitons in Two-Dimensional Transition-Metal Dichalcogenides
• Plasmons in tunnel-coupled graphene layers: backward waves with quantum cascade gain
• Emission and amplification of surface plasmons in resonant - tunneling van der Waals heterostructures
• First principle and tight-binding study of strained SnC
• Landau-quantized excitonic absorption and luminescence in a monolayer valley semiconductor
• Thickness mapping and layer number identification of exfoliated van der Waals materials by Fourier imaging micro-ellipsometry
• Spin structure of K valleys in single-layer WS${}_2$ on Au(111)
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Layer degree of freedom for excitons in transition metal dichalcogenides
• Intrinsic electron spin relaxation due to the D'yakonov-Perel' mechanism in monolayer MoS${}_2$
• Optical selection rules for excitonic Rydberg series in the massive Dirac cones of hexagonal 2D materials
• Dark-exciton based strain sensing in transition metal dichalcogenides
• Manipulation of exciton and trion quasiparticles in monolayer WS2 via charge transfer
• First-principles study of superconductivity in 2D and 3D forms of PbTiSe${}_2$: Suppressed charge density wave in 1\emph{T}-TiSe${}_2$
• A method to restore the intrinsic dielectric functions of 2D materials in periodic calculations and its applications to the dielectric and optical properties of ultrathin h-BN and MoS2
• Gate-modulated conductance of few-layer WSe_2 field-effect transistors in the subgap regime: Schottky barrier transistor and subgap impurity states
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics
• Band nesting and exciton spectrum in monolayer MoS${}_2$
• Exciton in phosphorene: Strain, impurity, thickness and heterostructure
• RKKY interaction and intervalley processes in p-doped transition metal dichalcogenides
• Hidden Breathing Kagome Topology in Hexagonal Transition Metal Dichalcogenides
• Influence of Defects on the Valley Polarization Properties of Monolayer MoS${}_2$ Grown by Chemical Vapor Deposition
• Highly Tunable and Strong Bound Exciton in MoSi2N4 via Strain Engineering
• Comprehensive tunneling spectroscopy of quasi-freestanding MoS${}_2$ on graphene on Ir(111)
• First principles coupled cluster theory of the electronic spectrum of the transition metal dichalcogenides
• Generalized scaling law for exciton binding energy in two-dimensional materials
• Graphene vertical hot-electron terahertz detectors
• Spin-dependent Refraction at the Atomic Step of Transition-metal Dichalcogenides
• Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles $GW$
• Exciton routing in the heterostructure of TMD and paraelectrics
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Exact solution of an exciton energy for a monolayer medium
• Charting the low-loss region in Electron Energy Loss Spectroscopy with machine learning
• Electron spin diffusion in monolayer MoS${}_2$
• Zero point motion and direct/indirect bandgap crossover in layered transition-metal dichalcogenides
• Trion photoluminescence and trion stability in atomically thin semiconductors
• Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
• Valley Edelstein Effect in Monolayer Transition Metal Dichalcogenides
• Strain-induced activation of chiral-phonon emission in monolayer WS${}_2$
• Nature and Origin of Unusual Properties in Chemically Exfoliated 2D MoS_2
• Tight-binding Piezoelectric Theory and Electromechanical Coupling Correlations for Transition Metal Dichalcogenide Monolayers
• Transport properties of spin-triplet superconducting monolayer $Mo{S}_2$
• Non-Destructive Low-Temperature Contacts to MoS2 Nanoribbon and Nanotube Quantum Dots
• Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials
• Tunable properties of excitons in double monolayer semiconductor heterostructures
• Computing Optical Properties of Ultra-thin Crystals
• Chiral Topological Excitons in a Chern Band Insulator
• Ultrafast nano-imaging of dark excitons
• First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound
• Exchange-bias controlled correlations in magnetically encapsulated twisted van der Waals dichalcogenides
• Plasmon modes of bilayer molybdenum disulfide: A density functional study
• Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
• Hole spin relaxation in bilayer WSe${}_2$
• Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems
• Direct band gap in gallium sulfide nanostructures
• Many-body effects on the electronic and optical properties of strained semiconducting carbon nanotubes
• On the Origin of Metallicity and Stability of the Metastable Phase in Chemically Exfoliated MoS${}_2$
• Two-dimensional excitons in monolayer transition metal dichalcogenides from simple models and variational calculations
• Ultra-compact injection terahertz laser using the resonant inter-layer radiative transitions in multi-graphene-layer structure
• Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
• Exciton dissociation in two-dimensional transition metal dichalcogenides: Excited states and substrate effects
• Triangular lattice exciton model
• Comparative study of the binding energy in a thin and ultra-thin organic-inorganic perovskite within dielectric mismatches effects
• Spin relaxation in hole-doped transition metal dichalcogenide monolayer and bilayer with the crystal defects
• Plasmon modes in monolayer and double-layer black phosphorus under applied uniaxial strain
• Charge-carrier complexes in monolayer semiconductors
• Stress-Tuned Optical Transitions in Layered 1T-MX2 (M= Hf, Zr, Sn; X= S, Se) Crystals
• Theory optical excitation spectra and depolarization dynamics in bilayer WS${}_2$ from viewpoint of excimers
• Spin diffusion in p-type bilayer WSe${}_2$
• Electronic Properties of MoS2/MX2/MoS2 Trilayer Heterostructures: A First Principle Study
• Excitonic effect on two-photon absorption of two-dimensional semiconductors: Theory and applications to MoS2 and WS2 monolayers
• Proximity-induced topological transition and strain-induced charge transfer in graphene/MoS2 bilayer heterostructures
• Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization
• Interlayer and intralayer excitons in AlN/WS${}_2$ heterostructure
• Excitonic Tonks-Girardeau and charge-density wave phases in monolayer semiconductors
• Piezo-optic effect of high-harmonic generation in semiconductors
• Strain-Engineered High Responsivity MoTe2 Photodetector for Silicon Photonic Integrated Circuits
• Efficient calculation of trion energies in monolayer transition metal dichalcogenides
• Spin Hall effect for polaritons in a TMDC monolayer embedded in a microcavity
• 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
• Excitons in epitaxially grown WS2 on Graphene: a nanometer-resolved EELS and DFT study
• Exciton spectrum in two-dimensional transition metal dichalcogenides: The role of Diracness
• Exciton-dominated Dielectric Function of Atomically Thin MoS2 Films
• Three-orbital continuous model for $1H$-type metallic transition-metal dichalcogenide monolayers
• Strategies to search for two-dimensional materials with long spin qubit coherence time
• Limits of funneling efficiency in non-uniformly strained 2D semiconductors
• Microscopic Theory of Exciton-Exciton Annihilation in Two-Dimensional Semiconductors
• Effects of Strain-Induced Pseudogauge Fields on Exciton Dispersion, Transport, and Interactions in Transition Metal Dichalcogenides Nanoribbons
• Approaching the Intrinsic Photoluminescence Linewidth in Transition Metal Dichalcogenide Monolayers
• Super-resolved optical mapping of reactive sulfur-vacancy in 2D transition metal dichalcogenides
• Measurements of absolute bandgap deformation-potentials of optically-bright bilayer WSe${}_2$
• Preserved metallicity and tunable magnetism in Zr-based Janus MXenes
• Strain-induced exciton mobility in layered WS2 from first principles
• Exciton Binding Energies in 2D Materials: Insights from Braneworld Physics
• Nonlinear optics in the electron-hole continuum in 2D semiconductors: two-photon transition, second harmonic generation and valley current injection
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems