Density functional studies of defects and defect-related luminescence in Mg3N2

Yang, Xiuli; Zhao, Rumeng; Ji, Yu-Hang; Shi, Hongliang; Du, Mao-Hua

doi:10.1103/physrevmaterials.4.064604

Density functional studies of defects and defect-related luminescence in $M g_{3} N_{2}$

Journal Article · Fri Jun 19 00:00:00 EDT 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.4.064604· OSTI ID:1649414

Yang, Xiuli ^[1]; Zhao, Rumeng ^[1]; Ji, Yu-Hang ^[1]; ^[1]; ^[2]

Beihang Univ. (China). Dept. of Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

M g_{3} N_{2}

is a promising material for light-emitting-diode applications. However, the microscopic origin of the broad yellow photoluminescence in

M g_{3} N_{2}

remains unknown. In this study, 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

M g_{3} N_{2}

. Common impurities like hydrogen, oxygen, and carbon and their complexes with native defects are also studied. Compared with isolated

V_{Mg}, V_{Mg}

-H and

V_{Mg} - O_{N}

complexes have shallower transition levels. Our calculated optical excitation and emission peaks associated with isolated

V_{N}

are in good agreement with those observed in experiments. In addition, the impurity

C_{N}

is also a potential source for the observed yellow emission in

M g_{3} N_{2}

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1649414

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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