期刊
ADVANCED OPTICAL MATERIALS
卷 5, 期 21, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adom.201700404
关键词
quantum efficiencies; DFT calculations; point defects; III-V semiconductors; radiation recombination; non-radiation recombination
资金
- National Natural Science Foundation of China [11374328]
- National Key Research and Development Program of China [2016YFA0201101, 2016YFE0105700]
- National Science Fund for Distinguished Young Scholars [61325022]
- Youth Innovation Promotion Association Chinese Academy of Science (CAS) [2016289]
- Foundation of Suzhou Institute of Nano-Tech and Nano-Bionics (SINANO) [Y5AAC11001]
- Office of Science (SC), Basic Energy Science (BES), Materials Science and Engineering Division (MSED), of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231, KC2301]
Point defects play an important role in the photoelectrical properties of semiconductor materials, and they can be luminescence centers. However, the relationships among the observed luminescence wavelengths, intensities, and the microscopic processes are in most cases unknown, or depend heavily on parameter fitting. In this work, the light-emitting quantum efficiencies for point defects using ab initio density functional theory are calculated. The study of radiation recombination for electrons and nonradiation recombination for holes is reported here. The results show that the defect C-N transition between - and 0 charged levels and the defect C-N+O-N transition between 0 and + charged levels both may be responsible for the yellow luminescence (YL) which is observed in experiment. Moreover, the calculation shows significant thermal quenching of the YL starting at 480 K due to re-excitation of hole into the valence band from the point defects, which is in relatively good agreement with the experimentally observed value. This work shows that it is possible to use ab initio calculations to understand the microscopic mechanisms and the competitions among different channels for the light emissions caused by defects.
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