Photoluminescence and magnetic properties of Nd-doped ZnGa₂Se₄

S. G. Asadullayeva () and Z. A. Jahangirli
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S. G. Asadullayeva: Institute of Physics, Ministry of Science and Education
Z. A. Jahangirli: Institute of Physics, Ministry of Science and Education

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 7, 1-7

Abstract: Abstract This study presents the first investigation of Nd-doped ZnGa2Se4, combining experimental analysis through photoluminescence spectroscopy with theoretical ab initio Density Functional Theory (DFT) calculations. Photoluminescence (PL) spectra in the infrared and visible region revealed high-intensity peaks associated with intra-center transitions of neodymium atoms. A comparison with the undoped compound demonstrated that the incorporation of neodymium significantly enhances the emission intensity within the host matrix. The observed spectral variations are primarily attributed to intracenter transitions of Nd ions, energy transfer from the host matrix to these transitions, and crystal field effect. DFT calculation results indicate that Nd preferentially occupies vacancy sites due to the lowest formation energy (− 0.95 eV), aligning with the minimal lattice distortion in this configuration. Total density of states (DOS) and atomic-projected DOS analyses reveal that ZnGa2Se4 maintains its semiconducting nature with a bandgap of 2.65 eV, closely matching the experimental value of 2.6 eV. Notably, Nd doping induces magnetic behavior, evidenced by the non-equivalence of spin-up and spin-down states, resulting in a net magnetic moment of 3.79 μB, primarily from Nd-4f and Nd-4d orbitals. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00990-7

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