Excitons in boron nitride single layer

Abstract

Boron nitride single layer belongs to the family of 2D materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed in the bulk and still stronger effects are predicted for single layers. We present here a detailed study of these properties by combining \textit{ab initio} calculations and a tight-binding-Wannier analysis in both real and reciprocal space. Due to the simplicity of the band structure with single valence ($\pi$) and conduction (${\pi }^{\ast }$) bands the tight-binding analysis becomes quasi quantitative with only two adjustable parameters and provides tools for a detailed analysis of the exciton properties. Strong deviations from the usual hydrogenic model are evidenced. The ground state exciton is not a genuine Frenkel exciton, but a very localized "tightly-bound" one. The other ones are similar to those found in transition metal dichalcogenides and, although more localized, can be described within a Wannier-Mott scheme.

References in corpus (32)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Atomically thin MoS2: A new direct-gap semiconductor
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
• Evolution of Electronic Structure in Atomically Thin Sheets of WS2 and WSe2
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• The Renaissance of Black Phosphorus
• Tightly bound excitons in monolayer WSe2
• Yambo: an \textit{ab initio} tool for excited state calculations
• Theory of Neutral and Charged Excitons in Monolayer Transition Metal Dichalcogenides
• Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane
• An exact Coulomb cutoff technique for supercell calculations
• Effect of spin-orbit interaction on the excitonic effects in single-layer, double-layer, and bulk MoS2
• Huge excitonic effects in layered hexagonal boron nitride
• Excitons in boron nitride nanotubes: dimensionality effects
• Exciton band structure of monolayer MoS2
• 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
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Stability of boron nitride bilayers: Ground state energies, interlayer distances, and tight-binding description
• Excitons in anisotropic 2D semiconducting crystals
• Exciton band structure in two-dimensional materials
• Berry phase modification to the energy spectrum of excitons
• Origin of the excitonic recombinations in hexagonal boron nitride by spatially resolved cathodoluminescence spectroscopy
• Excitonic recombinations in hBN: from bulk to exfoliated layers
• Bright and dark singlet excitons via linear and two-photon spectroscopy in monolayer transition-metal dichalcogenides
• Exciton Energy Spectra in Two-Dimensional Graphene Derivatives
• Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride
• Exciton energy-momentum map of hexagonal boron nitride
• Triangular lattice exciton model

Cited by in corpus (44)

• Bright luminescence from indirect and strongly bound excitons in hBN
• Inter- and intra-layer excitons in MoS${}_2$/WS${}_2$ and MoSe${}_2$/WSe${}_2$ heterobilayers
• Direct and indirect excitons in boron nitride polymorphs: a story of atomic configuration and electronic correlation
• Band gap measurements of monolayer h-BN and insights into carbon-related point defects
• Excitons in hexagonal boron nitride single-layer: a new platform for polaritonics in the ultraviolet
• Polarons in two-dimensional atomic crystals
• Van der Waals epitaxy of two-dimensional single-layer h-BN on graphite by molecular beam epitaxy: Electronic properties and band structure
• Excitons in van der Waals materials: from monolayer to bulk hexagonal boron nitride
• Exciton-Phonon Coupling and Band-Gap Renormalization in Monolayer WSe${}_2$
• Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach
• Absorption of single-layer hexagonal boron nitride in the ultraviolet
• Gauge invariance of excitonic linear and nonlinear optical response
• Excitonic States in Semiconducting Two-dimensional Perovskites
• Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
• Angular resolved electron energy loss spectroscopy in hexagonal boron nitride
• Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride
• Non-adiabatic exciton-phonon coupling in Raman spectroscopy of layered materials
• Exciton interference in hexagonal boron nitride
• Absorption and optical selection rules of tunable excitons in biased bilayer graphene
• Giant exciton-phonon coupling and zero-point renormalization in hexagonal monolayer boron nitride
• A theoretical approach for electron dynamics and ultrafast spectroscopy
• Exciton enhanced nonlinear optical responses in monolayer h-BN and MoS2: Insight from first-principles exciton-state coupling formalism and calculations
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures
• Two limit cases of twisted hBN bilayers and their excitonic response
• Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS${}_2$ Monolayers
• Formation, stability, and highly nonlinear optical response of excitons to intense light fields interacting with two-dimensional materials
• A comprehensive study of the velocity, momentum and position matrix elements for Bloch states using a local orbital basis
• Non-invasive control of excitons in two-dimensional materials
• Large shift current via in-gap and charge-neutral exciton excitations in BN nanotubes and single BN layer
• Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials
• Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
• Expeditious computation of nonlinear optical properties of arbitrary order with native electronic interactions in the time domain
• Emergent bright excitons with Rashba spin-orbit coupling in atomic monolayers
• Excitons in twisted AA' hexagonal boron nitride bilayers
• Optical spectra of 2D monolayers from time-dependent density functional theory
• Exciton migration in two-dimensional materials
• Emergence of flat bands in the quasicrystal limit of boron nitride twisted bilayers
• Tunable resonant s-p mixing of excitons in van der Waals heterostructures
• The exciton-polariton properties of hexagonal BN based microcavity and their potential applications in BEC and superconductivity
• Gauge-invariant optical selection rules for excitons
• Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
• Symmetries in zero and finite center-of-mass momenta excitons
• Giant Enhancement of Solid Solubility in Monolayer BNC Alloys by Selective Orbital Coupling