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Properties Design: Prediction and Experimental Validation of the Luminescence Properties of a New Eu II ‐Based Phosphor
Author(s) -
GarcíaFuente Amador,
Baur Florian,
Cimpoesu Fanica,
Vega Andrés,
Jüstel Thomas,
Urland Werner
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201804479
Subject(s) - phosphor , luminescence , hamiltonian (control theory) , ab initio , materials science , wavelength , analytical chemistry (journal) , atomic physics , chemistry , physics , optoelectronics , mathematics , quantum mechanics , mathematical optimization , chromatography
A theoretical model that allows to predict, for the first time, the luminescence properties of a new phosphor (BaSnSi 3 O 9 :Eu 2+ ) is presented. The predicted emission wavelength, 488 nm with a 64 nm bandwidth, was confirmed by subsequent experimental work. The method consists in a multi‐electron Hamiltonian parametrized from ab initio calculations. The luminescence properties of other similar compounds (i.e., BaHfSi 3 O 9 :Eu 2+ and BaZrSi 3 O 9 :Eu 2+ ), for which there is already experimental information, were also correctly reproduced.