Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride

By Mažena Mackoit-Sinkevičienė, M. Maciaszek, C. D. Walle, Audrius Alkauskas. Applied Physics Letters, 2019

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We propose that the carbon dimer defect C B C N in hexagonal boron nitride gives rise to the ubiquitous narrow luminescence band with a zero-phonon line of 4.08 eV (usually labeled the 4.1 eV band). Our first-principles calculations are based on hybrid density functionals that provide a reliable description of wide bandgap materials. The calculated zero-phonon line energy of 4.3 eV is close to the experimental value, and the deduced Huang-Rhys factor of S ≈ 2.0, indicating modest electron-phonon coupling, falls within the experimental range. The optical transition occurs between two localized π-type defects states, with a very short radiative lifetime of 1.2 ns, in very good accord with experiments.We propose that the carbon dimer defect C B C N in hexagonal boron nitride gives rise to the ubiquitous narrow luminescence band with a zero-phonon line of 4.08 eV (usually labeled the 4.1 eV band). Our first-principles calculations are based on hybrid density functionals that provide a reliable description of wide bandgap materials. The calculated zero-phonon line energy of 4.3 eV is close to the experimental value, and the deduced Huang-Rhys factor of S ≈ 2.0, indicating modest electron-phonon coupling, falls within the experimental range. The optical transition occurs between two localized π-type defects states, with a very short radiative lifetime of 1.2 ns, in very good accord with experiments.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

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