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

Xiuli Yang, Rumeng Zhao, Yu-Hang Ji, Hongliang Shi, and Mao-Hua Du
Phys. Rev. Materials 4, 064604 – Published 19 June 2020
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Abstract

Mg3N2 is a promising material for light-emitting-diode applications. However, the microscopic origin of the broad yellow photoluminescence in Mg3N2 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 Mg3N2. Common impurities like hydrogen, oxygen, and carbon and their complexes with native defects are also studied. Compared with isolated VMg, VMg-H and VMgON complexes have shallower transition levels. Our calculated optical excitation and emission peaks associated with isolated VN are in good agreement with those observed in experiments. In addition, the impurity CN is also a potential source for the observed yellow emission in Mg3N2.

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  • Received 5 December 2019
  • Revised 29 May 2020
  • Accepted 8 June 2020

DOI:https://doi.org/10.1103/PhysRevMaterials.4.064604

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Xiuli Yang1, Rumeng Zhao1, Yu-Hang Ji1, Hongliang Shi1,*, and Mao-Hua Du2,†

  • 1Department of Physics, Beihang University, Beijing 100191, China
  • 2Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

  • *hlshi@buaa.edu.cn
  • mhdu@ornl.gov

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Issue

Vol. 4, Iss. 6 — June 2020

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