Excitons in hexagonal boron nitride single-layer: a new platform for polaritonics in the ultraviolet

Abstract

The electronic and optical properties of 2D hexagonal boron nitride are studied using first principle calculations. GW and BSE methods are employed in order to predict with better accuracy the excited and excitonic properties of this material. We determine the values of the band gap, optical gap, excitonic binding energies and analyse the excitonic wave functions. We also calculate the exciton energies following an equation of motion formalism and the Elliot formula, and find a very good agreement with the GW+BSE method. The optical properties are studied for both the TM and TE modes, showing that 2D hBN is a good candidate to polaritonics in the UV range. In particular it is shown that a single layer of h-BN can act as an almost perfect mirror for ultraviolet electromagnetic radiation.

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Cited by in corpus (23)

• Multi-flat bands and strong correlations in Twisted Bilayer Boron Nitride
• Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
• Polarons in two-dimensional atomic crystals
• Absorption of single-layer hexagonal boron nitride in the ultraviolet
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Graphene on two-dimensional hexagonal BN, AlN, and GaN: Electronic, spin-orbit, and spin relaxation properties
• $\text{Ab initio}$ and group theoretical study of properties of the ${\text{C}}_{\text{2}}{\text{C}}_{\text{N}}$ carbon trimer defect in h-BN
• A method to restore the intrinsic dielectric functions of 2D materials in periodic calculations and its applications to the dielectric and optical properties of ultrathin h-BN and MoS2
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Formation, stability, and highly nonlinear optical response of excitons to intense light fields interacting with two-dimensional materials
• Post-Transition Metal Sn-Based Chalcogenide Perovskites: A Promising Lead-Free and Transition Metal Alternative for Stable, High-Performance Photovoltaics
• Large shift current via in-gap and charge-neutral exciton excitations in BN nanotubes and single BN layer
• Expeditious computation of nonlinear optical properties of arbitrary order with native electronic interactions in the time domain
• Optical spectra of 2D monolayers from time-dependent density functional theory
• Scaleability of dielectric susceptibility ${\epsilon }_{zz}$ with the number of layers and additivity of ferroelectric polarization in van der Waals semiconductors
• Analytical Quantitative Semi-Classical Approach to the LoSurdo-Stark Effect and Ionization in 2D excitons
• Exciton-polariton mediated interaction between two nitrogen-vacancy color centers in diamond using two-dimensional transition metal dichalcogenides
• Guiding light with surface exciton-polaritons in atomically thin superlattices
• The exciton-polariton properties of hexagonal BN based microcavity and their potential applications in BEC and superconductivity
• Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
• Tunable exciton polaritons in band-gap engineered hexagonal boron nitride
• Contribution to Excitonic Linewidth from Free Carrier-Exciton Scattering in Layered Materials: The example of h-BN
• Three-boson stability for boosted interactions towards the zero-range limit