期刊
APPLIED PHYSICS LETTERS
卷 115, 期 21, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5124153
关键词
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资金
- Research Council of Lithuania [9.3.3.-LMT-K-712-14-0085]
- European Union [820394]
- National Science Foundation (NSF) through the Materials Research Science and Engineering Center at UC Santa Barbara [DMR-1720256]
- NSF [ACI-1548562]
We propose that the carbon dimer defect CBCN 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 approximate to 2.0, indicating modest electron-phonon coupling, falls within the experimental range. The optical transition occurs between two localized pi-type defects states, with a very short radiative lifetime of 1.2 ns, in very good accord with experiments. Published under license by AIP Publishing.
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