TY - JOUR
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.
N1 - Funding Information:
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.).
Publisher copyright:
© 2023 The Authors. Published by American Chemical Society
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.
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.
UR - http://www.scopus.com/inward/record.url?scp=85150423683&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.3c00305
DO - 10.1021/acs.chemmater.3c00305
M3 - Journal article
SN - 0897-4756
VL - 35
SP - 2999
EP - 3007
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 7
ER -