Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors

Abstract

Marrying the predictive power of ab initio calculations with many-body effects remains a challenging task in two-dimensional (2d) materials, where efficient carrier-carrier interaction challenges established approximation schemes. In particular, understanding exciton-phonon interaction from first principles is a field of growing interest. Here, we present a many-body theory for coupled free-carrier, exciton, phonon and photon dynamics based on carrier-carrier and carrier-phonon interaction matrix elements obtained via projection on Wannier orbitals. The framework is applied to study the impact of carrier-phonon correlations on optical spectra and coupled nonequilibrium carrier-phonon kinetics in monolayer MoSe${}_2$. We find that non-Markovian effects and dynamical buildup of quasi-particles are only properly described if correlations at least on the two-phonon level are included. Our studies open a perspective to advance the material-realistic description of nonequilibrium physics in 2d nanostructures to new many-body realms.

References in corpus (52)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
• Excitons in atomically thin transition metal dichalcogenides
• Wannier90 as a community code: new features and applications
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• First-principles study of the phonon-limited mobility in n-type single-layer MoS2
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides
• Excitonic linewidth approaching the homogeneous limit in MoS2 based van der Waals heterostructures : accessing spin-valley dynamics
• Intrinsic Exciton Linewidth in Monolayer Transition Metal Dichalcogenides
• Excitonic linewidth and coherence lifetime in monolayer transition metal dichalcogenides
• Phonon Transport in Single-Layer Transition Metal Dichalcogenides: a First-Principles Study
• Exciton-exciton annihilation in MoSe2 monolayers
• Binding energies of exciton complexes in transition metal dichalcogenides and effect of dielectric environment
• Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations
• Nonlinear Photoluminescence in Atomically Thin Layered WSe2 Arising from Diffusion-Assisted Exciton-Exciton Annihilation
• Excitons versus electron-hole plasma in monolayer transition metal dichalcogenide semiconductors
• Phonon Sidebands in Transition Metal Dichalcogenides
• The dielectric impact of layer distances on exciton and trion binding energies in van der Waals heterostructures
• Exciton-phonon coupling in MoSe2 monolayers
• Spin and valley dynamics of excitons in transition metal dichalcogenides monolayers
• Exciton diffusion in monolayer semiconductors with suppressed disorder
• Exciton-Phonon Interaction and Relaxation Times from First Principles
• Ab initio calculations of ultra-short carrier dynamics in 2D materials: valley depolarization in single-layer WSe${}_2$
• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• Optical properties of correlated materials -- Generalized Peierls approach and its application to VO2
• Quasi-ballistic thermal transport across MoS${}_2$ thin films
• Highly-Oriented Atomically Thin Ambipolar MoSe${}_2$ Grown by Molecular Beam Epitaxy
• Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures
• Nonequilibrium Lattice Dynamics in Monolayer MoS2
• Electronic Excitations from a Perturbative LDA+GdW Approach
• Light-Matter Interactions in Two-Dimensional Transition Metal Dichalcogenides: Dominant Excitonic Transitions in mono- and few-layer MoX${}_2$ and Band Nesting
• Exciton-phonon coupling strength in single-layer MoSe2 at room temperature
• Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS${}_2$
• Encapsulation Narrows Excitonic Homogeneous Linewidth of Exfoliated MoSe${}_2$ Monolayer
• Excitation-induced transition to indirect band gaps in atomically thin transition metal dichalcogenide semiconductors
• Theory of absorption lineshape in monolayers of transition metal dichalcogenides
• Nonequilibrium Carrier Dynamics in Transition Metal Dichalcogenide Semiconductors
• Dark exciton-exciton annihilation in monolayer WSe${}_2$
• Temporal evolution of low-temperature phonon sidebands in WSe${}_2$ monolayers
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Exciton-phonon interaction calls for a revision of the "exciton" concept
• Exciton-phonon-scattering: A competition between bosonic and fermionic nature of bound electron-hole pairs
• Theory of coherent phonons coupled to excitons
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• On the importance of electron-electron and electron-phonon scatterings and energy renormalizations during carrier relaxation in monolayer transition-metal dichalcogenides
• Phonon screening of excitons in atomically thin semiconductors
• Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
• k-resolved ultrafast light-induced band renormalization in monolayer WS${}_2$ on graphene
• Fermionic vs. bosonic thermalization in the phonon-driven exciton dynamics: An analytic dimensionality study