ChemInform Abstract: Chemical Pressure Control for Photoluminescence of MSiAl2O3N2:Ce3+/Eu2+ (M: Sr, Ba) Oxynitride Phosphors.

Huang, Wan-Yu; Yoshimura, Fumitaka; Ueda, Kyota; Shimomura, Y.; Sheu, Hwo‐Shuenn; Chan, Ting‐Shan; Chiang, Cheng-Yen; Zhou, Wuzong; Liu, Ru‐Shi

doi:10.1002/chin.201422007

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“…15 As a result, nitride and oxynitride compounds cause a more significant downward shift of the 5d energy levels than oxide hosts, correlating to a more substantial centroid shift ε c . [16][17][18][19][20][21][22] Considering both the ligand polarization and covalency models, ε c can be estimated following Equation 1 based on the polarizability of N coordinating anion ligands at distance R i from the rare-earth, in this case, Ce 3+ , 8,9 = 1.79 × 10 13 ∑ 1…”

Section: Introductionmentioning

confidence: 99%

Machine learning 5d-level centroid shift of Ce3+ inorganic phosphors

Zhuo

Hariyani

You

et al. 2020

Journal of Applied Physics

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Information on the 5d level centroid shift (ε c ) of rare-earth ions is critical for determining the chemical shift and the Coulomb repulsion parameter as well as predicting the luminescence and thermal response of rare-earth substituted inorganic phosphors. The magnitude of ε c depends on the binding strength between the rare-earth ion and its coordinating ligands, which is difficult to quantify a priori and makes phosphor design particularly challenging. In this work, a tree-based ensemble learning algorithm employing extreme gradient boosting (XGB) is trained to predict ε c by analyzing the optical properties of 160 Ce 3+ substituted inorganic phosphors. The experimentally measured ε c of these compounds was featurized using the materials' relative permittivity (ε r ), average electronegativity, average polarizability, and local geometry. Because the number of reported ε r values is limited, it was necessary to utilize a predicted relative permittivity (ε r,SVR ) obtained from a support vector regressor trained on data from ~2,800 density functional theory calculations. The remaining features were compiled from open-source databases and by analyzing the rare-earth coordination environment from each Crystallographic Information File (CIF). The resulting ensemble model could reliably estimate ε c and provides insight into the optical properties of Ce 3+ -activated inorganic phosphors.

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