https://doi.org/10.1140/epjb/s10051-025-00990-7
Research - Condensed Matter
Photoluminescence and magnetic properties of Nd-doped ZnGa₂Se₄
1
Institute of Physics, Ministry of Science and Education, 1073, Baku, Azerbaijan
2
Azerbaijan State Oil and Industry University, 20 Azadliq Street, 1010, Baku, Azerbaijan
3
Department of Physics and Electronics, Khazar University, Baku, Azerbaijan
4
Ministry of Science and Education, Baku State University, 1073, Baku, Azerbaijan
Received:
5
May
2025
Accepted:
17
June
2025
Published online:
2
July
2025
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.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
