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Title: Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors

Abstract

Narrow-band red-emitting phosphors are a critical component of phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu2+-activated emission identified through a comparison of the electronic structures of known narrow-band and broad-band phosphors. We find that a narrow emission bandwidth is characterized by a large splitting of more than 0.1 eV between the two highest Eu2+ 4f7 bands. By incorporating this descriptor in a high-throughput first-principles screening of 2259 nitride compounds, we identify five promising new nitride hosts for Eu2+-activated red-emitting phosphors that are predicted to exhibit good chemical stability, thermal quenching resistance, and quantum efficiency, as well as narrow-band emission. Lastly, our findings provide important insights into the emission characteristics of rare-earth activators in phosphor hosts and a general strategy to the discovery of phosphors with a desired emission peak and bandwidth.

Authors:
 [1];  [1];  [2];  [1]
  1. Univ. of California San Diego, La Jolla, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1259764
Report Number(s):
LLNL-JRNL-692398
Journal ID: ISSN 0897-4756
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 28; Journal Issue: 11; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wang, Zhenbin, Chu, Iek -Heng, Zhou, Fei, and Ong, Shyue Ping. Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors. United States: N. p., 2016. Web. doi:10.1021/acs.chemmater.6b01496.
Wang, Zhenbin, Chu, Iek -Heng, Zhou, Fei, & Ong, Shyue Ping. Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors. United States. doi:10.1021/acs.chemmater.6b01496.
Wang, Zhenbin, Chu, Iek -Heng, Zhou, Fei, and Ong, Shyue Ping. Mon . "Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors". United States. doi:10.1021/acs.chemmater.6b01496. https://www.osti.gov/servlets/purl/1259764.
@article{osti_1259764,
title = {Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors},
author = {Wang, Zhenbin and Chu, Iek -Heng and Zhou, Fei and Ong, Shyue Ping},
abstractNote = {Narrow-band red-emitting phosphors are a critical component of phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu2+-activated emission identified through a comparison of the electronic structures of known narrow-band and broad-band phosphors. We find that a narrow emission bandwidth is characterized by a large splitting of more than 0.1 eV between the two highest Eu2+ 4f7 bands. By incorporating this descriptor in a high-throughput first-principles screening of 2259 nitride compounds, we identify five promising new nitride hosts for Eu2+-activated red-emitting phosphors that are predicted to exhibit good chemical stability, thermal quenching resistance, and quantum efficiency, as well as narrow-band emission. Lastly, our findings provide important insights into the emission characteristics of rare-earth activators in phosphor hosts and a general strategy to the discovery of phosphors with a desired emission peak and bandwidth.},
doi = {10.1021/acs.chemmater.6b01496},
journal = {Chemistry of Materials},
number = 11,
volume = 28,
place = {United States},
year = {2016},
month = {5}
}

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Cited by: 11 works
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Works referencing / citing this record:

Color Conversion Materials for High‐Brightness Laser‐Driven Solid‐State Lighting
journal, November 2018

  • Li, Shuxing; Wang, Le; Hirosaki, Naoto
  • Laser & Photonics Reviews, Vol. 12, Issue 12
  • DOI: 10.1002/lpor.201800173

Color Conversion Materials for High‐Brightness Laser‐Driven Solid‐State Lighting
journal, November 2018

  • Li, Shuxing; Wang, Le; Hirosaki, Naoto
  • Laser & Photonics Reviews, Vol. 12, Issue 12
  • DOI: 10.1002/lpor.201800173