Coupling of excitons and defect states in boron-nitride nanostructures

Abstract

The signature of defects in the optical spectra of hexagonal boron nitride (BN) is investigated using many body perturbation theory. A single BN-sheet serves as a model for different layered BN- nanostructures and crystals. In the sheet we embed prototypical defects such as a substitutional impurity, isolated Boron and Nitrogen vacancies, and the di-vacancy. Transitions between the deep defect levels and extended states produce characteristic excitation bands that should be responsible for the emission band around 4 eV, observed in luminescence experiments. In addition, defect bound excitons occur that are consistently treated in our ab initio approach along with the "free" exciton. For defects in strong concentration, the co-existence of both bound and free excitons adds sub-structure to the main exciton peak and provides an explanation for the corresponding feature in cathodo and photo-luminescence spectra.

in press on Phys. Rev. B

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Defect-related photoluminescence of hexagonal boron nitride
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• Ab initio Studies of the Possible Magnetism in BN Sheet by Non-magnetic Impurities and Vacancies
• Near band gap photoluminescence properties of hexagonal boron nitride
• Origin of the excitonic recombinations in hexagonal boron nitride by spatially resolved cathodoluminescence spectroscopy

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• Transition Metal and Vacancy Defect Complexes in Phosphorene: A Spintronic Perspective
• Carbon and vacancy centers in hexagonal boron nitride
• Flat bands, strains, and charge distribution in twisted-bilayer hBN
• Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach
• Indirect doping effects from impurities in MoS${}_2$/BN heterostructures
• Phonon-assisted luminescence in defect centers from many-body perturbation theory
• Room-Temperature High-Purity Single Photon Emission from Carbon-Doped Boron Nitride Thin Films
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• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
• Direct visualization and effects of atomic-scale defects on the optoelectronic properties of hexagonal boron nitride
• Observation and Spectral Assignment of a Family of Hexagonal Boron Nitride Lattice Defects
• Creation and Microscopic Origins of Single-Photon Emitters in Transition Metal Dichalcogenides and Hexagonal Boron Nitride
• Reduced absorption due to defect-localized interlayer excitons in transition metal dichalcogenide-graphene heterostructures
• Dielectric breakdown and sub-wavelength patterning of monolayer hexagonal boron nitride using femtosecond pulses
• Photo-Physical Characteristics of Boron Vacancy-Derived Defect Centers in Hexagonal Boron Nitride
• $C_2{C}_N$ as a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride
• CBVB-nH complexes as prevalent defects in metal-organic vapor-phase epitaxy-grown hexagonal boron nitride