Thermodynamics of carbon point defects in hexagonal boron nitride

Abstract

We present a first-principles computational study of the thermodynamics of carbon defects in hexagonal boron nitride (hBN). The defects considered are carbon monomers, dimers, trimers, and larger carbon clusters, as well as complexes of carbon with vacancies, antisites, and substitutional oxygen. Our calculations show that monomers (${\text{C}}_{\text{B}}$, ${\text{C}}_{\text{B}}$), dimers, trimers, and ${\text{C}}_{\text{N}}{\text{O}}_{\text{N}}$ pairs are the most prevalent species under most growth conditions. Compared to these defects, larger carbon clusters, as well as complexes of carbon with vacancies and antisites, occur at much smaller concentrations. Our results are discussed in view of the relevance of carbon defects in single-photon emission in hBN.

13 pages, 6 figures and supplemental material

References in corpus (3)

• Defect-related photoluminescence of hexagonal boron nitride
• Towards $\text{ab initio}$ identification of paramagnetic substitutional carbon defects in hexagonal boron nitride acting as quantum bits
• Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach

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• Electrically pumped h-BN single-photon emission in van der Waals heterostructure
• Creation and Microscopic Origins of Single-Photon Emitters in Transition Metal Dichalcogenides and Hexagonal Boron Nitride
• Carbon-based single photon emitters in hexagonal boron nitride with triplet ground state
• Manipulating the wavelength of single photons in insulating van der Waals heterostructures: theory and application to bilayer hexagonal boron nitride
• CBVB-nH complexes as prevalent defects in metal-organic vapor-phase epitaxy-grown hexagonal boron nitride
• Substitutional oxygen as the origin of the 3.5 eV luminescence in hexagonal boron nitride