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.

8 pages, 7 figures (submitted to PRB)

References in corpus (4)

• Two Dimensional Atomic Crystals
• Maximally Localized Wannier Functions within the FLAPW formalism
• Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers
• Maximally-localized Wannier functions for GW quasiparticles

Cited by in corpus (89)

• Graphene Spintronics
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Exciton Binding Energy of Monolayer WS2
• Valley Splitting and Polarization by the Zeeman Effect in Monolayer MoSe2
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Layer-dependent properties of SnS2 and SnSe2 novel two-dimensional materials
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• 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
• Electronic properties of single-layer and multilayer transition metal dichalcogenides $M{X}_2$ ($M=$ Mo, W and $X=$ S, Se)
• Controlling the Schottky barrier at MoS2|metal contacts by inserting a BN monolayer
• Possible Topological Superconducting Phases of MoS${}_2$
• Strain-Enhanced Mobility of Monolayer MoS2
• High Performance Field-Effect Transistor Based on Multilayer Tungsten Disulfide
• Variation of the fundamental band gap nature in curved two-dimensional WS2
• First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
• Exciton-exciton interaction in transition-metal dichalcogenide monolayers
• Broad Band Optical Properties of Large Area Monolayer CVD Molybdenum Disulfide
• Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
• WS2-graphite dual-ion battery
• Three-particle Complexes in Two-Dimensional Semiconductors
• Many-body and spin-orbit effects on direct-indirect band gap transition of strained monolayer MoS${}_2$ and WS${}_2$
• Engineering of Neutral Excitons and Exciton Complexes in Transition Metal Dichalcogenide Monolayers through External Dielectric Screening
• 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
• Hot-electron cooling by acoustic and optical phonons in monolayers of MoS${}_2$ and other transition-metal dichalcogenides
• Collective Excitations in 2D Materials
• Intrinsic exciton states mixing and non-linear optical properties in transition metal dichalcogenide monolayers
• Magneto-photoluminescence of exciton Rydberg states in monolayer WSe${}_2$
• Strain control of hybridization between dark and localized excitons in a 2D semiconductor
• Exciton complexes in low dimensional transition metal dichalcogenides
• Impact of strain on the optical fingerprint of monolayer transition metal dichalcogenides
• Influence of the effective layer thickness on the groundstate and excitonic properties of transition-metal dichalcogenide systems
• Nonlinear optical selection rules of excitons in monolayer transition metal dichalcogenides
• Spatially Resolved Electronic Properties of Single-Layer WS${}_2$ on Transition Metal Oxides
• Trion Species-Resolved Quantum Beats in MoSe2
• Indirect doping effects from impurities in MoS${}_2$/BN heterostructures
• 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-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Layer degree of freedom for excitons in transition metal dichalcogenides
• Optical selection rules for excitonic Rydberg series in the massive Dirac cones of hexagonal 2D materials
• Gate-modulated conductance of few-layer WSe_2 field-effect transistors in the subgap regime: Schottky barrier transistor and subgap impurity states
• 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
• First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics
• RKKY interaction and intervalley processes in p-doped transition metal dichalcogenides
• Highly Tunable and Strong Bound Exciton in MoSi2N4 via Strain Engineering
• Influence of Defects on the Valley Polarization Properties of Monolayer MoS${}_2$ Grown by Chemical Vapor Deposition
• Comprehensive tunneling spectroscopy of quasi-freestanding MoS${}_2$ on graphene on Ir(111)
• Generalized scaling law for exciton binding energy in two-dimensional materials
• Spin-dependent Refraction at the Atomic Step of Transition-metal Dichalcogenides
• Graphene vertical hot-electron terahertz detectors
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Charting the low-loss region in Electron Energy Loss Spectroscopy with machine learning
• Electron spin diffusion in monolayer MoS${}_2$
• Trion photoluminescence and trion stability in atomically thin semiconductors
• Zero point motion and direct/indirect bandgap crossover in layered 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
• Tunable properties of excitons in double monolayer semiconductor heterostructures
• Non-Destructive Low-Temperature Contacts to MoS2 Nanoribbon and Nanotube Quantum Dots
• Ultrafast nano-imaging of dark excitons
• Chiral Topological Excitons in a Chern Band Insulator
• First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound
• Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
• Accurate force-field methodology capturing atomic reconstructions in transition metal dichalcogenide moiré systems
• On the Origin of Metallicity and Stability of the Metastable Phase in Chemically Exfoliated MoS${}_2$
• 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
• Strain-Engineered High Responsivity MoTe2 Photodetector for Silicon Photonic Integrated Circuits
• Interlayer and intralayer excitons in AlN/WS${}_2$ heterostructure
• Efficient calculation of trion energies in monolayer transition metal dichalcogenides
• Excitons in epitaxially grown WS2 on Graphene: a nanometer-resolved EELS and DFT study
• 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
• Exciton spectrum in two-dimensional transition metal dichalcogenides: The role of Diracness
• 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
• 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
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems
• Measurements of absolute bandgap deformation-potentials of optically-bright bilayer WSe${}_2$
• Nonlinear optics in the electron-hole continuum in 2D semiconductors: two-photon transition, second harmonic generation and valley current injection
• Exciton Binding Energies in 2D Materials: Insights from Braneworld Physics
• Approaching the Intrinsic Photoluminescence Linewidth in Transition Metal Dichalcogenide Monolayers
• Preserved metallicity and tunable magnetism in Zr-based Janus MXenes
• Strain-induced exciton mobility in layered WS2 from first principles
• Super-resolved optical mapping of reactive sulfur-vacancy in 2D transition metal dichalcogenides