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  Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective

Shafei, R., Maganas, D., Strobel, P. J., Schmidt, P. J., Schnick, W., & Neese, F. (2022). Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective. Journal of the American Chemical Society, 144(18), 8038-8053. doi:10.1021/jacs.2c00218.

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supporting information_ja2c00218_si_001.pdf (Supplementary material), 5MB
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supporting information_ja2c00218_si_001.pdf
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Supporting Information
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 Creators:
Shafei, Rami1, 2, Author           
Maganas, Dimitrios1, Author           
Strobel, Philipp Jean3, Author
Schmidt, Peter J.3, Author
Schnick, Wolfgang4, Author
Neese, Frank5, Author           
Affiliations:
1Research Group Manganas, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541709              
2Department of Chemistry, Faculty of Science, Beni-Suef University, Salah Salem Str, Beni-Suef 62511, Egypt, ou_persistent22              
3Lumileds Phosphor Center Aachen, Lumileds (Germany) GmbH, Philipsstraße 8, Aachen 52068 , Germany, ou_persistent22              
4Department of Chemistry, University of Munich (LMU), Butenandtstraße 5-13, München 81377, Germany, ou_persistent22              
5Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: In this work, we present a computational protocol that is able to predict the experimental absorption and emission spectral shapes of Eu2+-doped phosphors. The protocol is based on time-dependent density functional theory and operates in conjunction with an excited-state dynamics approach. It is demonstrated that across the study set consisting of representative examples of nitride, oxo-nitride, and oxide Eu2+-doped phosphors, the energy distribution and the band shape of the emission spectrum are related to the nature of the 4f–5d transitions that are probed in the absorption process. Since the 4f orbitals are very nearly nonbonding, the decisive quantity is the covalency of the 5d acceptor orbitals that become populated in the electronically excited state that leads to emission. The stronger the (anti) bonding interaction between the lanthanide and the ligands is in the excited state, the larger will be the excited state distortion. Consequently, the corresponding emission will get broader due to the vibronic progression that is induced by the structural distortion. In addition, the energy separation of the absorption bands that are dominated by states with valence 4f–5d and a metal to ligand charge transfer character defines a measure for the thermal quenching of the studied Eu2+-doped phosphors. Based on this analysis, simple descriptors are identified that show a strong correlation with the energy position and bandwidth of the experimental emission bands without the need for elaborate calculations. Overall, we believe that this study serves as an important reference for designing new Eu2+-doped phosphors with desired photoluminescence properties.

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Language(s): eng - English
 Dates: 2022-01-072022-04-262022-05-11
 Publication Status: Published in print
 Pages: 16
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jacs.2c00218
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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 144 (18) Sequence Number: - Start / End Page: 8038 - 8053 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870