First‐Principles Calculations of Quantum Efficiency for Point Defects in Semiconductors: The Example of Yellow Luminance by GaN: CN+ON and GaN:CN

• Published in: Advanced optical materials 2017-11, Vol.5 (21), p.n/a
• Main Authors: Zhang, Hai‐Shan, Shi, Lin, Yang, Xiao‐Bao, Zhao, Yu‐Jun, Xu, Ke, Wang, Lin‐Wang
• Format: Article
• Language: English
• Subjects: Computing time; DFT calculations; Gallium nitrides; III‐V semiconductors; Luminescence; Materials science; Mathematical analysis; non‐radiation recombination; Optics; Photoelectricity; Point defects; quantum efficiencies; Quantum efficiency; Quenching; radiation recombination; Semiconductor materials; Valence band
• ISSN: 2195-1071; 2195-1071
• DOI: 10.1002/adom.201700404

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 CN transition between “−” and “0” charged levels and the defect CN+ON 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. A calculation of light‐emitting quantum efficiency for point defect using ab initio density functional theory is reported. The processes of radiation recombination for electrons, nonradiation recombination for holes, and thermal activation are studied in detail. The results show that the defects GaN:CN and GaN:CN+ON are both may be responsible for the yellow luminescence which is observed in experiment.