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Title: Mn 4+ emission in pyrochlore oxides

For the existing Mn 4+ activated red phosphors have relatively low emission energies (or long emission wavelengths) and are therefore inefficient for general lighting. Density functional calculations are performed to study Mn 4+ emission in rare-earth hafnate, zirconate, and stannate pyrochlore oxides (RE 2Hf 2O 7, RE 2Zr 2O 7, and RE 2Sn 2O 7). We show how the different sizes of the RE 3+ cation in these pyrochlores affect the local structure of the distorted MnO 6 octahedron, the Mn–O hybridization, and the Mn 4+ emission energy. The Mn 4+ emission energies of many pyrochlores are found to be higher than those currently known for Mn 4+ doped oxides and should be closer to that of Y 2O 3:Eu 3+ (the current commercial red phosphor for fluorescent lighting). The O–Mn–O bond angle distortion in a MnO6 octahedron is shown to play an important role in weakening Mn–O hybridization and consequently increasing the Mn 4+ emission energy. Our result shows that searching for materials that allow significant O–Mn–O bond angle distortion in a MnO 6 octahedron is an effective approach to find new Mn 4+ activated red phosphors with potential to replace the relatively expensive Y 2O 3:Eu 3+ phosphor.
Authors:
 [1]
  1. ORNL
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Luminescence
Additional Journal Information:
Journal Volume: 157; Journal Issue: C; Journal ID: ISSN 0022-2313
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Red phosphor; Mn4+; Pyrochlore; Fluorescent lighting
OSTI Identifier:
1185495
Alternate Identifier(s):
OSTI ID: 1246738

Du, Mao-Hua. Mn4+ emission in pyrochlore oxides. United States: N. p., Web. doi:10.1016/j.jlumin.2014.08.038.
Du, Mao-Hua. Mn4+ emission in pyrochlore oxides. United States. doi:10.1016/j.jlumin.2014.08.038.
Du, Mao-Hua. 2014. "Mn4+ emission in pyrochlore oxides". United States. doi:10.1016/j.jlumin.2014.08.038. https://www.osti.gov/servlets/purl/1185495.
@article{osti_1185495,
title = {Mn4+ emission in pyrochlore oxides},
author = {Du, Mao-Hua},
abstractNote = {For the existing Mn4+ activated red phosphors have relatively low emission energies (or long emission wavelengths) and are therefore inefficient for general lighting. Density functional calculations are performed to study Mn4+ emission in rare-earth hafnate, zirconate, and stannate pyrochlore oxides (RE2Hf2O7, RE2Zr2O7, and RE2Sn2O7). We show how the different sizes of the RE3+ cation in these pyrochlores affect the local structure of the distorted MnO6 octahedron, the Mn–O hybridization, and the Mn4+ emission energy. The Mn4+ emission energies of many pyrochlores are found to be higher than those currently known for Mn4+ doped oxides and should be closer to that of Y2O3:Eu3+ (the current commercial red phosphor for fluorescent lighting). The O–Mn–O bond angle distortion in a MnO6 octahedron is shown to play an important role in weakening Mn–O hybridization and consequently increasing the Mn4+ emission energy. Our result shows that searching for materials that allow significant O–Mn–O bond angle distortion in a MnO6 octahedron is an effective approach to find new Mn4+ activated red phosphors with potential to replace the relatively expensive Y2O3:Eu3+ phosphor.},
doi = {10.1016/j.jlumin.2014.08.038},
journal = {Journal of Luminescence},
number = C,
volume = 157,
place = {United States},
year = {2014},
month = {8}
}