Rare-earth defects and defect-related luminescence in ZnS

نویسندگان

چکیده

Structure and energetics of rare-earth (RE) defects luminescence RE related in zincblende zinc sulfide (ZnS) are investigated using hybrid density-functional defect calculations. We find that europium (Eu) is stable predominantly as the divalent Eu 2+ ion bulk ZnS. The trivalent 3+ structurally electronically but energetically unfavorable compared to due presence low-energy native 2+-related complexes. Other dopants, dysprosium (Dy) erbium (Er), only Dy Er 3+, respectively. These results provide an explanation why it difficult realize A non-negligible 3+/Eu ratio might be achieved with Li co-doping under S-rich (and probably non-equilibrium) synthesis conditions. Optically, Eu-related can act carrier traps for band-to-defect transitions emit light visible range. To assist experimental optical characterization defects, we include involving (Zn vacancies) and/or non-RE impurities (Cu, Cl, Al) may also present Eu-doped ZnS samples assign centers often observed experiments specific configurations.

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ژورنال

عنوان ژورنال: Journal of Applied Physics

سال: 2022

ISSN: ['1089-7550', '0021-8979', '1520-8850']

DOI: https://doi.org/10.1063/5.0069390