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- W3036500541 abstract "$mathrm{M}{mathrm{g}}_{3}{mathrm{N}}_{2}$ is a promising material for light-emitting-diode applications. However, the microscopic origin of the broad yellow photoluminescence in $mathrm{M}{mathrm{g}}_{3}{mathrm{N}}_{2}$ 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 $mathrm{M}{mathrm{g}}_{3}{mathrm{N}}_{2}$. Common impurities like hydrogen, oxygen, and carbon and their complexes with native defects are also studied. Compared with isolated ${mathrm{V}}_{mathrm{Mg}}, {mathrm{V}}_{mathrm{Mg}}$-H and ${mathrm{V}}_{mathrm{Mg}}ensuremath{-}{mathrm{O}}_{mathrm{N}}$ complexes have shallower transition levels. Our calculated optical excitation and emission peaks associated with isolated ${mathrm{V}}_{mathrm{N}}$ are in good agreement with those observed in experiments. In addition, the impurity ${mathrm{C}}_{mathrm{N}}$ is also a potential source for the observed yellow emission in $mathrm{M}{mathrm{g}}_{3}{mathrm{N}}_{2}$." @default.
- W3036500541 created "2020-06-25" @default.
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- W3036500541 date "2020-06-19" @default.
- W3036500541 modified "2023-10-18" @default.
- W3036500541 title "Density functional studies of defects and defect-related luminescence in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi mathvariant=normal>M</mml:mi><mml:msub><mml:mi mathvariant=normal>g</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=normal>N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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- W3036500541 doi "https://doi.org/10.1103/physrevmaterials.4.064604" @default.
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