Binding energies and spatial structures of small carrier complexes in monolayer transition metal dichalcogenides via diffusion Monte Carlo

Abstract

Ground state diffusion Monte Carlo is used to investigate the binding energies and carrier probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition metal dichalcogenide materials. We compare these results to approximate variational calculations, as well as to analogous Monte Carlo calculations performed with simplified carrier interaction potentials. Our results highlight the successes and failures of approximate approaches as well as the physical features that determine the stability of small carrier complexes in monolayer transition metal dichalcogenide materials. Lastly, we discuss points of agreement and disagreement with recent experiments.

5 pages, 2 figures + supplemental material

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Cited by in corpus (52)

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• Revealing the Biexciton and Trion-exciton Complexes in BN Encapsulated WSe2
• Neutral and Charged Inter-Valley Biexcitons in Monolayer MoSe${}_2$
• Coulomb-bound four- and five-particle valleytronic states in an atomically-thin semiconductor
• The dielectric impact of layer distances on exciton and trion binding energies in van der Waals heterostructures
• The Coulomb interaction in monolayer transition-metal dichalcogenides
• Biexciton fine structure in monolayer transition metal dichalcogenides
• Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
• Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
• Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
• Exciton-Scattering-Induced Dephasing in Two-Dimensional Semiconductors
• Exciton Trapping Is Responsible for the Long Apparent Lifetime in Acid-Treated MoS2
• Suppressing Diffusion-Mediated Exciton Annihilation in 2D Semiconductors Using the Dielectric Environment
• Electron-exciton interactions in the exciton-polaron problem
• Room temperature observation of biexcitons in exfoliated WS2 monolayers
• Excitons and trions in monolayer transition metal dichalcogenides: A comparative study between the multiband model and the quadratic single-band model
• Marrying excitons and plasmons in monolayer transition-metal dichalcogenides
• Dynamical screening in monolayer transition-metal dichalcogenides and its manifestations in the exciton spectrum
• Many-Body Simulation of Two-Dimensional Electronic Spectroscopy of Excitons and Trions in Monolayer Transition-Metal Dichalcogenides
• Excitons, trions, and biexcitons in transition metal dichalcogenides: magnetic field dependence
• Trion and Biexciton in Monolayer Transition Metal Dichalcogenides
• Excitation-induced transition to indirect band gaps in atomically thin transition metal dichalcogenide semiconductors
• Theoretical investigation of electron-hole complexes in anisotropic two-dimensional materials
• Trion induced photoluminescence of a doped MoS2 monolayer
• Few-body systems in condensed matter physics
• Electrostatics of electron-hole interactions in van der Waals heterostructures
• Three-particle states and brightening of intervalley excitons in a doped MoS${}_2$ monolayer
• Trion formation in a two-dimensional hole-doped electron gas
• Simulations of Trions and Biexcitons in Layered Hybrid Organic-Inorganic Lead Halide Perovskites
• Composite excitonic states in doped semiconductors
• Magnetoexcitons in transition-metal dichalcogenides monolayers, bilayers, and van der Waals heterostructures
• Effects of Dielectric Stoichiometry on the Photoluminescence Properties of Encapsulated WSe2 Monolayers
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• 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
• Effects of parallel electric and magnetic fields on Rydberg excitons in buckled two-dimensional materials
• Excitons and trions in monolayer semiconductors with correlated electrons
• Trion clustering structure and binding energy in 2D semiconductor materials: Faddeev equations approach
• Two-dimensional excitons in monolayer transition metal dichalcogenides from simple models and variational calculations
• Theory of the Coherent Response of Magneto-Excitons and Magneto-Biexcitons in Monolayer Transition Metal Dichalcogenides
• Charge-carrier complexes in monolayer semiconductors
• Robust polaritons in magnetic monolayers of CrI3
• Interplay between polarization and quantum correlations of confined polaritons
• Efficient calculation of trion energies in monolayer transition metal dichalcogenides
• Modelling excitonic Mott transitions in two-dimensional semiconductors
• Component exchange theory of trions
• Electrostatic control of the trion fine structure in transition metal dichalcogenide monolayers
• Energy shifts and broadening of excitonic resonances in electrostatically-doped semiconductors