Thermoluminescence, Photoluminescence and Optically Stimulated Luminescence Characteristics of CaSO4:Eu Phosphor: An Experimental and Density Functional Theory (DFT) Investigation - dataset

In the present report, CaSO₄:Eu in the nanocrystalline form have been synthesized by chemical method and studied its luminescence properties. The thermoluminescence (TL) and optically stimulated luminescence (OSL) response of the CaSO₄:Eu nanophosphor have been investigated up to 100 Gy and theoretical fitting of the OSL decay curve is done. First-principles Density Functional Theory (DFT) calculations have also been performed to gain atomistic insights into the luminescence properties of the pure CaSO₄ and CaSO₄:Eu materials, by predicting the electronic band structures and partial density of states (PDOS). 

The experimental and Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 13 datasheets named after the Figure numbers in the published manuscript in the Journal of Luminescence. The experimental data comprises, XRD data, thermoluminescence (TL) and optically stimulated luminescence (OSL) response data. Data for the optimized structures for the bulk CaSO4 and CaSO4:Eu in the hexagonal and orthorhombic phases are available in the CONTCAR format of the VASP simulation program (datasheet 11). The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The CONTCAR files for the lowest-energy configurations predicted on the (001), (101) and (110) surface of Zn₃P₂ are provided. The density of states (DOS) data are in 2 columns: the first column is the Energy (eV) and the second column is the intensity of the DOS (arb. units). All data can be plotted using any plotting software, e.g., xmgrace, excel. 

Research results based upon these data are published at https://doi.org/10.1016/j.jlumin.2020.117051