First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates

Mingzhe Liu; Hei-Yui Kai; Anjun Huang; Chang-Kui Duan; Ka-Leung Wong; Peter A. Tanner

doi:10.1021/acs.chemmater.3c00305

First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates

Mingzhe Liu (Co-first Author), Hei-Yui Kai (Co-first Author), Anjun Huang (Co-first Author), Chang-Kui Duan^*, Ka-Leung Wong^*, Peter A. Tanner^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

17 Citations (Scopus)

Abstract

First-principles calculations have been performed for bismuth and iron doped into the lattices BaAl₁₂O₁₉ (BAO) and CaAl₁₂O₁₉ (CAO). Experimental data for the optical spectra of CAO at temperatures down to 10 K are presented to support the calculation results. Even undoped samples of CAO exhibit luminescence bands due to trace impurities in the starting materials employed for synthesis. In particular, Mn⁴⁺ is ubiquitous. The near-infrared emission band at ∼810 nm in CAO is assigned to Fe³⁺ at the five-coordinated bipyramidal Al site. The near-ultraviolet emission of Bi-doped CAO is assigned to Bi³⁺ at the Ca site. The family MAO (M = Ba, Sr, and Ca) has been widely adopted for use as phosphors, when doped with transition metal or lanthanide ions, and the present study highlights the importance of reagent chemical purity in order to avoid energy losses and emission integrity via chemical impurity emissions. The emission wavelength of ∼810 nm presents interesting applications. © 2023 The Authors. Published by American Chemical Society

Original language	English
Pages (from-to)	2999-3007
Journal	Chemistry of Materials
Volume	35
Issue number	7
Online published	17 Mar 2023
DOIs	https://doi.org/10.1021/acs.chemmater.3c00305
Publication status	Published - 11 Apr 2023
Externally published	Yes

Funding

The numerical calculations were performed on the supercomputing system at the Supercomputing Center of the University of Science and Technology of China. M.L. and C.K.D. acknowledge the financial support of the National Key Research and Development Program of China (grant no. 2018YFA0306600). Financial assistance from the Hong Kong Research Grants Council-General Research Grant (HKBU 12300320), NSFC/RGC Joint Research Scheme (HKBU209/21), and the Centre for Medical Engineering of Molecular and Biological Probes (AoE/M-401/20) is gratefully acknowledged (K.L.W.).

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This full text is made available under CC-BY 4.0. https://creativecommons.org/licenses/by/4.0/

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RGC-funded

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title = "First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates",

abstract = "First-principles calculations have been performed for bismuth and iron doped into the lattices BaAl12O19 (BAO) and CaAl12O19 (CAO). Experimental data for the optical spectra of CAO at temperatures down to 10 K are presented to support the calculation results. Even undoped samples of CAO exhibit luminescence bands due to trace impurities in the starting materials employed for synthesis. In particular, Mn4+ is ubiquitous. The near-infrared emission band at ∼810 nm in CAO is assigned to Fe3+ at the five-coordinated bipyramidal Al site. The near-ultraviolet emission of Bi-doped CAO is assigned to Bi3+ at the Ca site. The family MAO (M = Ba, Sr, and Ca) has been widely adopted for use as phosphors, when doped with transition metal or lanthanide ions, and the present study highlights the importance of reagent chemical purity in order to avoid energy losses and emission integrity via chemical impurity emissions. The emission wavelength of ∼810 nm presents interesting applications. {\textcopyright} 2023 The Authors. Published by American Chemical Society",

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First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates. / Liu, Mingzhe (Co-first Author); Kai, Hei-Yui (Co-first Author); Huang, Anjun (Co-first Author) et al.
In: Chemistry of Materials, Vol. 35, No. 7, 11.04.2023, p. 2999-3007.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

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T1 - First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates

AU - Liu, Mingzhe

AU - Kai, Hei-Yui

AU - Huang, Anjun

AU - Duan, Chang-Kui

AU - Wong, Ka-Leung

AU - Tanner, Peter A.

PY - 2023/4/11

Y1 - 2023/4/11

N2 - First-principles calculations have been performed for bismuth and iron doped into the lattices BaAl12O19 (BAO) and CaAl12O19 (CAO). Experimental data for the optical spectra of CAO at temperatures down to 10 K are presented to support the calculation results. Even undoped samples of CAO exhibit luminescence bands due to trace impurities in the starting materials employed for synthesis. In particular, Mn4+ is ubiquitous. The near-infrared emission band at ∼810 nm in CAO is assigned to Fe3+ at the five-coordinated bipyramidal Al site. The near-ultraviolet emission of Bi-doped CAO is assigned to Bi3+ at the Ca site. The family MAO (M = Ba, Sr, and Ca) has been widely adopted for use as phosphors, when doped with transition metal or lanthanide ions, and the present study highlights the importance of reagent chemical purity in order to avoid energy losses and emission integrity via chemical impurity emissions. The emission wavelength of ∼810 nm presents interesting applications. © 2023 The Authors. Published by American Chemical Society

AB - First-principles calculations have been performed for bismuth and iron doped into the lattices BaAl12O19 (BAO) and CaAl12O19 (CAO). Experimental data for the optical spectra of CAO at temperatures down to 10 K are presented to support the calculation results. Even undoped samples of CAO exhibit luminescence bands due to trace impurities in the starting materials employed for synthesis. In particular, Mn4+ is ubiquitous. The near-infrared emission band at ∼810 nm in CAO is assigned to Fe3+ at the five-coordinated bipyramidal Al site. The near-ultraviolet emission of Bi-doped CAO is assigned to Bi3+ at the Ca site. The family MAO (M = Ba, Sr, and Ca) has been widely adopted for use as phosphors, when doped with transition metal or lanthanide ions, and the present study highlights the importance of reagent chemical purity in order to avoid energy losses and emission integrity via chemical impurity emissions. The emission wavelength of ∼810 nm presents interesting applications. © 2023 The Authors. Published by American Chemical Society

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First-Principles and Experimental Study of Trace Impurities and Near-Infrared Emission in Alkaline Earth Hexaaluminates

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