Samuel Poncé^1,2*, Yongchao Jia^1,2, Matteo Giantomassi^1,2, Masayoshi Mikami³, Xavier Gonze^1,2

1 Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des étoiles 8, bte L07.03.01, B-1348 Louvain-la-neuve, Belgium

2 European Theoretical Spectroscopy Facility

3 MCHC R&D Synergy Center, Inc. 1000, Kamoshida-cho Aoba-ku, Yokohama, 227-8502, Japan

* Corresponding authors emails: samuel.pon@gmail.com

DOI10.24435/materialscloud:sn-np [version v1]

Publication date: Aug 20, 2021

How to cite this record

Samuel Poncé, Yongchao Jia, Matteo Giantomassi, Masayoshi Mikami, Xavier Gonze, Understanding thermal quenching of photoluminescence in oxynitride phosphors from first principles, Materials Cloud Archive 2021.136 (2021), https://doi.org/10.24435/materialscloud:sn-np

Description

Understanding the physical mechanisms behind thermal effects in phosphors is crucial for white light-emitting device (WLEDs) applications, as thermal quenching of their photoluminescence might render them useless. We analyze from first-principles, before and after absorption/emission of light, two chemically close Eu-doped Ba₃Si₆O₁₂N₂ and Ba₃Si₆O₉N₄ crystals for WLEDs. The first one has an almost constant emission intensity with increasing temperature whereas the other one does not. Our results, in which the Eu-5d levels are obtained inside the band gap thanks to the removal of an electron from the 4f⁷ shell, and the atomic neighborhood properly relaxed in the excited state, attributes the above-mentioned experimental difference to an autoionization model of the thermal quenching, based on the energy difference between Eu 5d and the conduction band minimum. Our depleted-shifted 4f method can identify luminescent centers and therefore allows for effective crystal site engineering of luminescent centers in phosphors from first principles.

Materials Cloud sections using this data

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Keywords

first principles ab initio oxynitride phosphors thermal quenching photoluminescence BSON rare-earth FRS-FNRS CECI