Abstract
is a promising material for light-emitting-diode applications. However, the microscopic origin of the broad yellow photoluminescence in remains unknown. Here, defect properties and defect-related optical transitions are investigated based on the hybrid functional calculation. Our results show that the nitrogen vacancy introduces multiple localized defect states within the band gap, which play a dominant role in luminescent properties of . Common impurities like hydrogen, oxygen, and carbon and their complexes with native defects are also studied. Compared with isolated -H and complexes have shallower transition levels. Our calculated optical excitation and emission peaks associated with isolated are in good agreement with those observed in experiments. In addition, the impurity is also a potential source for the observed yellow emission in .
1 More- Received 5 December 2019
- Revised 29 May 2020
- Accepted 8 June 2020
DOI:https://doi.org/10.1103/PhysRevMaterials.4.064604
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