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Citation: Zhichao ZHANG, Jun ZHOU, Jinhui WANG, Haocheng ZHAO, Yi WANG, Chenqi JIA, Jifan HU. Cascaded prediction of the performance of Eu2+-doped phosphors with whitlockite-type structure based on compositional features and luminescent properties of Ca9Y(PO4)7∶Eu2+ phosphors[J]. Chinese Journal of Inorganic Chemistry, ;2026, 42(8): 1685-1698. doi: 10.11862/CJIC.20250343 shu

Cascaded prediction of the performance of Eu2+-doped phosphors with whitlockite-type structure based on compositional features and luminescent properties of Ca9Y(PO4)7∶Eu2+ phosphors

  • 1.

    College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China

  • 2.

    Department of Energy Chemistry and Materials Engineering, Shanxi Institute of Energy, Jinzhong, Shanxi 030600, China

  • 3.

    Department of Physics, Beijing Technology and Business University, Beijing 102488, China

  • Corresponding author: Jifan HU, hujftyust@163.com
  • Received Date: 16 November 2025
    Revised Date: 20 May 2026

Figures(10)

  • We proposes a composition-based cascaded machine learning strategy for the simultaneous prediction of the full width at half maximum (FWHM) and thermal stability (TS) of Eu2+-doped whitlockite-type phosphors. Based on 90 samples collected from 60 papers, six algorithms were compared: decision tree regression (DTR), gradient boosting regression tree (GBR), Bagging, random forest regression (RFR), XGBoosting, and adaptive boosting (AdaBoosting). Using grid search and ten-fold cross-validation, the AdaBoosting model exhibited the best performance in cascaded prediction, achieving coefficient of determination (R2) of 0.951 and root mean square error (RMSE) of 157.2 for FWHM, and R2 of 0.852 with RMSE of 0.005 for TS on the test set. To validate the model reliability, Ca9Y(PO4)7∶0.08Eu2+ phosphor was successfully synthesized. The experimentally measured FWHM and TS (emission intensity ratio at 423 K to that at 303 K) were 79 nm and 0.42, respectively, with deviations from the predicted values of only 2.57% and 1.19%. Rietveld refinement and Gaussian fitting revealed that Eu2+ ions occupy four distinct Ca sites (Ca1, Ca2, Ca3, Ca4) with coordination numbers of 8, 7, 7, and 6, respectively, collectively contributing to the cyan emission at 487 nm. Concentration quenching analysis gave a critical distance (Rc) of 2.758 nm, and the quenching mechanism was identified as quadrupole-quadrupole interaction. Energy level analysis, based on the constructed host-referenced binding energy (HRBE) and vacuum-referenced binding energy (VRBE) diagrams, indicated that the thermal stability was primarily limited by the autoionization effect arising from the small energy gap between the 5d level of Eu2+ and the conduction band minimum. Finally, a white light-emitting diode (LED) device fabricated using this cyan-emitting phosphor together with commercial Y3Al5O12∶Ce3+ (YAG∶Ce) yellow phosphor, CaAlSiN3∶Eu2+ red phosphor, and a 365 nm UV chip exhibited excellent performance: a color rendering index (Ra) of 92.6 and a correlated color temperature (CCT) of 4 266 K, confirming its practical application potential.
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