How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$

Abstract

We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS${}_2$ using a supercell approach. As the separation between the periodically repeated layers is increased, the dielectric function of the layer develops a strong $q$ dependence around $q=0$. This implies that denser $k$-point grids are required to converge the band gap and exciton binding energies when large supercells are used. In the limit of infinite layer separation, here obtained using a truncated Coulomb interaction, a $45\times 45$ $k$-point grid is needed to converge the G${}_0$W${}_0$ band gap and exciton energy to within 0.1 eV. We provide an extensive comparison with previous studies and explain agreement and variations in the results. It is demonstrated that too coarse $k$-point sampling and the interactions between the repeated layers have opposite effects on the band gap and exciton energy, leading to a fortuitous error cancellation in the previously published results.

10 pages, 11 figures

References in corpus (10)

• Two Dimensional Atomic Crystals
• Bandgap Engineering of Strained Monolayer and Bilayer MoS2
• Theory of Neutral and Charged Excitons in Monolayer Transition Metal Dichalcogenides
• Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
• Effect of spin-orbit interaction on the excitonic effects in single-layer, double-layer, and bulk MoS2
• Truncation of Periodic Image Interactions for Confined Systems
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces
• Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
• Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies

Cited by in corpus (115)

• VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
• Isolation and characterization of few-layer black phosphorus
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Tightly bound excitons in monolayer WSe2
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Non-linear Optical Spectroscopy of Excited Exciton States for Efficient Valley Coherence Generation in WSe2 Monolayers
• Phosphorene analogues: isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
• Probing excitonic states in ultraclean suspended two-dimensional semiconductors by photocurrent spectroscopy
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Screening and Many-Body Effects in Two-Dimensional Crystals: Monolayer MoS${}_2$
• Layer-dependent properties of SnS2 and SnSe2 novel two-dimensional materials
• Binding energies of exciton complexes in transition metal dichalcogenides and effect of dielectric environment
• Splitting between Bright and Dark excitons in Transition Metal Dichalcogenide Monolayers
• Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations
• Excitons in van der Waals heterostructures: The important role of dielectric screening
• GPAW: An open Python package for electronic-structure calculations
• Interlayer excitons and Band Alignment in MoS${}_2$/hBN/WSe${}_2$ van der Waals Heterostructures
• Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
• A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
• The dielectric impact of layer distances on exciton and trion binding energies in van der Waals heterostructures
• Interlayer excitons in bilayer MoS2 with strong oscillator strength up to room temperature
• Defect Tolerant Monolayer Transition Metal Dichalcogenides
• Electronic polarizability as the fundamental variable in the dielectric properties of two-dimensional materials
• Non-uniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality
• Environmentally-Sensitive Theory of Electronic and Optical Transitions in Atomically-Thin Semiconductors
• Ultrafast Band Structure Control of a Two-Dimensional Heterostructure
• Interlayer excitons in MoSe${}_2$/WSe${}_2$ heterostructures from first-principles
• Binding energies and spatial structures of small carrier complexes in monolayer transition metal dichalcogenides via diffusion Monte Carlo
• Renormalization of quasiparticle band gap in doped two-dimensional materials from many-body calculations
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Abundance of ${\mathbb{Z}}_2$ topological order in exfoliable two-dimensional insulators
• High-temperature superfuidity of the two-component Bose gas in a TMDC bilayer
• Exciton states in monolayer MoSe2: impact on interband transitions
• Band structures of plasmonic polarons
• Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures
• Towards Fully Converged GW Calculations for Large Systems
• Magneto-photoluminescence of exciton Rydberg states in monolayer WSe${}_2$
• Exciton complexes in low dimensional transition metal dichalcogenides
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• Many-Body Simulation of Two-Dimensional Electronic Spectroscopy of Excitons and Trions in Monolayer Transition-Metal Dichalcogenides
• Light-Matter Interactions in Two-Dimensional Transition Metal Dichalcogenides: Dominant Excitonic Transitions in mono- and few-layer MoX${}_2$ and Band Nesting
• Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates
• Spatial extent of the excited exciton states in WS${}_2$ monolayers from diamagnetic shifts
• Dependence of the hBN Layer Thickness on the Band Structure and Exciton Properties of Encapsulated WSe2 Monolayers
• Strain Mapping In Single-Layer 2D Crystals Via Raman Activity
• Nonlinear optical selection rules of excitons in monolayer transition metal dichalcogenides
• Orbital symmetry and the optical response of single-layer monochalcogenides
• Atomically inspired $k\cdot p$ approach and valley Zeeman effect in transition metal dichalcogenide monolayers
• Mg(OH)2 -WS2 Heterobilayer: Electric Field Tunable Bandgap Crossover
• Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential
• Excitation-induced transition to indirect band gaps in atomically thin transition metal dichalcogenide semiconductors
• Dielectric Screening by 2D Substrates
• Excitons in Bulk and Layered Chromium Tri-Halides: From Frenkel to the Wannier-Mott Limit
• Improvements in the $GW$ and Bethe-Salpeter-equation calculations on phosphorene
• Exciton-polaritons in transition-metal dichalcogenides and their direct excitation via energy transfer
• Electronic and optical excitations of two-dimensional ZrS${}_2$ and HfS${}_2$ and their heterostructure
• Unified Treatment of Magnons and Excitons in Monolayer CrI${}_3$ from Many-Body Perturbation Theory
• Valley Hall effect in disordered monolayer MoS2 from first principles
• Broadband pump-probe study of biexcitons in chemically exfoliated layered WS${}_2$
• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene
• Ab initio dipolar electron-phonon interactions in two-dimensional materials
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• Anisotropic properties of monolayer 2D materials: an overview from the C2DB database
• Band nesting and exciton spectrum in monolayer MoS${}_2$
• Quasiparticle band-gap renormalization in doped monolayer MoS${}_2$
• Photoinduced coherent modulation of an excitonic resonance via coupling with coherent optical phonons
• Tunable magneto-optical properties of single-layer tin diselenide: From GW approximation to large-scale tight-binding calculations
• Tunable optical nonlinearity for TMD polaritons dressed by a Fermi sea
• First principles coupled cluster theory of the electronic spectrum of the transition metal dichalcogenides
• Exploration of the bright and dark exciton landscape and fine structure of MoS${}_2$ (using G${}_0$W${}_0$-BSE)
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• MoTe2 as a natural hyperbolic material across the visible and the ultraviolet region
• Microscopic theory of exciton and trion polaritons in doped monolayers of transition metal dichalcogenides
• Optical absorption in disordered monolayer molybdenum disulfide
• Optical properties of exciton in two-dimensional transition metal dichalcogenide nanobubbles
• Understanding High-Field Electron Transport Properties of Monolayer Transition Metal Dichalcogenides and Strain Effects
• Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
• Theory of coherent phonons coupled to excitons
• Non-invasive control of excitons in two-dimensional materials
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• Optical $N$-insulators: topological obstructions in the atomistic susceptibility tensor
• Combined tensor network/cluster expansion method using logic gates: Illustrated for (bi-)excitons by a single layer MoS${}_2$ model system
• Remarkable band gap renormalization via dimensionality of the layered material C3B
• Gap control in phosphorene/BN structures from first principles calculations
• Computational methods for 2D materials modelling
• Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles
• 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
• Exciton dissociation in two-dimensional transition metal dichalcogenides: Excited states and substrate effects
• Optical spectra of 2D monolayers from time-dependent density functional theory
• Triangular lattice exciton model
• Tensor network strategies for calculating biexcitons and trions in monolayer 2D materials beyond the ground state
• Scaleability of dielectric susceptibility ${\epsilon }_{zz}$ with the number of layers and additivity of ferroelectric polarization in van der Waals semiconductors
• Electron energy-loss spectrum and exciton band structure of ${\mathrm{WSe}}_2$ monolayer studied by ab initio Bethe-Salpeter equation calculations
• Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr${}_2$
• Polarization switching induced by domain wall sliding in two-dimensional ferroelectric monochalcogenides
• Many-body exchange-correlation effects in MoS${}_2$ monolayer: The key role of nonlocal dielectric screening
• Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
• Excitonic Tonks-Girardeau and charge-density wave phases in monolayer semiconductors
• Robust polaritons in magnetic monolayers of CrI3
• Two dimensional semiconductors: optical and electronic properties
• Strong Effects of Interlayer Interaction on Valence-Band Splitting in Transition Metal Dichalcogenides
• Fundamental miniaturization limits for MOSFETs with a monolayer MoS${}_2$ channel
• The effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO${}_3$ perovskite structure
• Mixed quantum-classical modeling of exciton-phonon scattering in solids: Application to optical linewidths of monolayer MoS2
• Excitons in epitaxially grown WS2 on Graphene: a nanometer-resolved EELS and DFT study
• Coulomb potential screening via charged carriers and charge-neutral dipoles/excitons in two-dimensional case
• Ferroelectric driven exciton and trion modulation in monolayer MoSe2 and WSe2
• Magnetoexcitons and Massive Dirac Fermions in Monolayers of Transition Metal Dichalcogenides in a High Magnetic Field
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
• Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approach
• Strain Modulated Electronic and Optical Properties of Laterally Stitched MoSi2N4/XSi2N4 (X=W, Ti) 2D Heterostructures