Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides

Abstract

Excitonic effects play a particularly important role in the optoelectronic behavior of two-dimensional semiconductors. To facilitate the interpretation of experimental photoabsorption and photoluminescence spectra we provide (i) statistically exact diffusion quantum Monte Carlo binding-energy data for a Mott-Wannier model of (donor/acceptor-bound) excitons, trions, and biexcitons in two-dimensional semiconductors in which charges interact via the Keldysh potential, (ii) contact pair-distribution functions to allow a perturbative description of contact interactions between charge carriers, and (iii) an analysis and classification of the different types of bright trion and biexciton that can be seen in single-layer molybdenum and tungsten dichalcogenides. We investigate the stability of biexcitons in which two charge carriers are indistinguishable, finding that they are only bound when the indistinguishable particles are several times heavier than the distinguishable ones. Donor/acceptor-bound biexcitons have similar binding energies to the experimentally measured biexciton binding energies. We predict the relative positions of all stable free and bound excitonic complexes of distinguishable charge carriers in the photoluminescence spectra of WSe${}_2$ and MoSe${}_2$.

References in corpus (45)

• Atomically thin MoS2: A new direct-gap semiconductor
• Observation of tightly bound trions in monolayer MoS2
• Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
• Electrically Tunable Excitonic Light Emitting Diodes based on Monolayer WSe2 p-n Junctions
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• Electrical Control of Two-Dimensional Neutral and Charged Excitons in a Monolayer Semiconductor
• Optical Generation of Excitonic Valley Coherence in Monolayer WSe2
• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Probing Excitonic Dark States in Single-layer Tungsten Disulfide
• Theory of Neutral and Charged Excitons in Monolayer Transition Metal Dichalcogenides
• Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
• Valley Zeeman Effect in Elementary Optical Excitations of a Monolayer WSe2
• Exciton Binding Energy of Monolayer WS2
• Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane
• Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
• Indirect-to-direct band-gap crossover in few-layer MoTe${}_2$
• Intrinsic Transport Properties of Electrons and Holes in Monolayer Transition Metal Dichalcogenides
• Continuum variational and diffusion quantum Monte Carlo calculations
• Electronic and Thermoelectric Properties of Few-Layer Transition Metal Dichalcogenides
• In-plane Propagation of Light in Transition Metal Dichalcogenide Monolayers: Optical Selection Rules
• Jastrow correlation factor for atoms, molecules, and solids
• Identification of excitons, trions and biexcitons in single-layer WS2
• Binding energies of exciton complexes in transition metal dichalcogenides and effect of dielectric environment
• Anomalously Robust Valley Polarization and Valley Coherence in Bilayer WS2
• Trion induced negative photoconductivity in monolayer MoS2
• Neutral and Charged Inter-Valley Biexcitons in Monolayer MoSe${}_2$
• Intervalley biexcitons and many-body effects in monolayer MoS2
• A variance-minimization scheme for optimizing Jastrow factors
• Coherent Electronic Coupling in Atomically Thin MoSe2
• Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
• Binding energies and spatial structures of small carrier complexes in monolayer transition metal dichalcogenides via diffusion Monte Carlo
• Three-particle Complexes in Two-Dimensional Semiconductors
• Perfect charge compensation in WTe2 for the extraordinary magnetoresistance: From bulk to monolayer
• Quantum Monte Carlo Study of a Positron in an Electron Gas
• Ballistic performance comparison of monolayer transition metal dichalcogenide MX2 (M = Mo, W; X = S, Se, Te) MOSFETs
• Room temperature observation of biexcitons in exfoliated WS2 monolayers
• Excitons and biexcitons in symmetric electron-hole bilayers
• Excitonic effects in two-dimensional semiconductors: Path integral Monte Carlo approach
• Framework for constructing generic Jastrow correlation factors
• Dark trions and biexcitons in WS2 and WSe2 made bright by e-e scattering
• Exciton-exciton interaction and biexciton formation in bilayer systems
• Trion and Biexciton in Monolayer Transition Metal Dichalcogenides
• Exciton and biexciton energies in bilayer systems
• Theoretical investigation of electron-hole complexes in anisotropic two-dimensional materials
• Trion formation in a two-dimensional hole-doped electron gas

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• Charge-tuneable biexciton complexes in monolayer WSe${}_2$
• Nanophotonics with 2D Transition Metal Dichalcogenides
• Interlayer hybridization and moiré superlattice minibands for electrons and excitons in heterobilayers of transition-metal dichalcogenides
• Coulomb-bound four- and five-particle valleytronic states in an atomically-thin semiconductor
• The Coulomb interaction in monolayer transition-metal dichalcogenides
• Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
• Exciton-Scattering-Induced Dephasing in Two-Dimensional Semiconductors
• Collective Excitations in 2D Materials
• Dynamical screening in monolayer transition-metal dichalcogenides and its manifestations in the exciton spectrum
• Multifaceted moiré superlattice physics in twisted WSe${}_2$ bilayers
• Exciton-polaron interactions in monolayer WS${}_2$
• Quantum Monte Carlo calculations of energy gaps from first principles
• Localized interlayer complexes in heterobilayer transition metal dichalcogenides
• Virtual trions in the photoluminescence of monolayer transition-metal dichalcogenides
• Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride
• A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
• Theory of moiré localized excitons in transition-metal dichalcogenide heterobilayers
• Few-body systems in condensed matter physics
• Systematic DFT+U and Quantum Monte Carlo benchmark of magnetic two-dimensional (2D) CrX${}_3$ (X = I, Br, Cl, F)
• Electrostatics of electron-hole interactions in van der Waals heterostructures
• Light-matter interaction in van der Waals heterostructures
• Polaron spectroscopy of a bilayer excitonic insulator
• Stability of trions in coupled quantum wells modelled by two-dimensional bilayers
• Simulations of Trions and Biexcitons in Layered Hybrid Organic-Inorganic Lead Halide Perovskites
• Optical properties of exciton in two-dimensional transition metal dichalcogenide nanobubbles
• Composite excitonic states in doped semiconductors
• Strong-coupling phases of trions and excitons in electron-hole bilayers at commensurate densities
• The intrinsic ferromagnetism of two-dimensional (2D) MnO${}_2$ revisited: A many-body Quantum Monte Carlo and DFT+U study
• Variationally optimized orbital approach to trions in two-dimensional materials
• Excitonic theory of doping-dependent optical response in atomically thin semiconductors
• Excited-State Trions in Two Dimensional Materials
• Combined tensor network/cluster expansion method using logic gates: Illustrated for (bi-)excitons by a single layer MoS${}_2$ model system
• Polaron spectroscopy of interacting Fermi systems: insights from exact diagonalization
• Excitons and trions in monolayer semiconductors with correlated electrons
• Optical properties of MoSe${}_2$ monolayer implanted with ultra-low energy Cr ions
• Theory of the Coherent Response of Magneto-Excitons and Magneto-Biexcitons in Monolayer Transition Metal Dichalcogenides
• A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) $Ga{S}_{x}S{e}_{1-x}$
• Tensor network strategies for calculating biexcitons and trions in monolayer 2D materials beyond the ground state
• Creation and Microscopic Origins of Single-Photon Emitters in Transition Metal Dichalcogenides and Hexagonal Boron Nitride
• Charge-carrier complexes in monolayer semiconductors
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Trions and biexcitons in a nanowire
• Anisotropic Keldysh interaction
• Component exchange theory of trions
• Exchange-enhanced spin-orbit splitting and its density dependence for electrons in monolayer transition metal dichalcogenides
• Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
• Electrostatic control of the trion fine structure in transition metal dichalcogenide monolayers
• Theory of interlayer exciton dynamics in 2D TMDCs Heterolayers under the influence of strain reconstruction and disorder
• Energy shifts and broadening of excitonic resonances in electrostatically-doped semiconductors
• Laterally Extended States of Interlayer Excitons in Reconstructed MoSe${}_2$/WSe${}_2$ Heterostructures
• Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC