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Journals / Gazi University Journal of Science / 2026 / Volume: 38 Issue: 3

First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells

Vusala Jafarova(Azerbaijan State Oil and İndustry University)0000-0002-0643-1464
Vusala Eminova(İnstitute of Physics)0009-0003-6827-9191
Nermin Hashimova(Azerbaijan State Oil and Industry University)0000-0003-2853-2327
Pages
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Publication Date
2025-09-01
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Besides, Curie temperatures for ZnSe:TM systems were estimated and our results revealing that CrxZn1-xSe and NixZn1-xSe compounds are promising candidates for spintronic applications such as spin valves, while FexZn1-xSe is paramagnetic and represents a useful material for optoelectronics field.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The magnetic behaviors in the ZnSe doped with 3d transition metal elements were analyzed.
📊
Key Findings & Data:Analysis of electronic structures of Zn1-xTMxSe systems shows additional peaks at the Fermi level derived from TM2+ 3d orbitals.
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Conclusion & Impact:Besides, Curie temperatures for ZnSe:TM systems were estimated and our results revealing that CrxZn1-xSe and NixZn1-xSe compounds are promising candidates for spintronic applications such as spin valves, while FexZn1-xSe is paramagnetic and represents a useful material for optoelectronics field.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Curie temperature · Magnetic properties · Ferromagnetic

Abstract

The magnetic behaviors in the ZnSe doped with 3d transition metal elements were analyzed. Analysis of electronic structures of Zn1-xTMxSe systems shows additional peaks at the Fermi level derived from TM2+ 3d orbitals. The computed magnetic moments of approximately 4.0 µB for Zn1-xCrxSe, Zn1-xFexSe, and Zn1-xNixSe systems at impurity concentrations of x=6.25 % and 12.5 % indicate significant magnetic behavior and primary contribution to the magnetization of defective structures arising from the TM d states. Total energy simulations comparing ferromagnetic and antiferromagnetic behaviors demonstrate the ferromagnetic (FM) phase stability of ZnSe:(Cr, Fe, Ni). The magnetization of TMxZn1-xSe systems is depends on the dopant concentration. Besides, Curie temperatures for ZnSe:TM systems were estimated and our results revealing that CrxZn1-xSe and NixZn1-xSe compounds are promising candidates for spintronic applications such as spin valves, while FexZn1-xSe is paramagnetic and represents a useful material for optoelectronics field.

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Cite This Article

Jafarova, V., Eminova, V., Hashimova, N. (2025). First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells. Gazi University Journal of Science, Volume: 38 Issue: 3. https://doi.org/10.35378/gujs.1553238

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References (34)

  1. Dai, S., Feng, G., Zhang, Y., Deng, L., Zhang, H., and Zhou, S., “The effects of the impurity distribution on the electrical and optical properties of Cr2+: ZnSe nanowires: First-principles study”, Results in Physics, 8: 628, (2018).
  2. Cheref, O., Dahmane, F., Benalia, S., Rached, D., Mokhtari, M., Djoudi, L., Merabet, M., and Bettaha r, N., “First-principles study of half-metallic properties in X2VSi (X = Ti, Co) and their quaternary TiCoVSi and CoTiVSi compounds”, Computational Condensed Matterials, 19: e00369, (2019).
  3. Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, M., von Molnar, S., Roukes, M.L., Chtchelkanova, A.Y., and Treger, D.M., “Spintronics: a spin-based electronics vision for the future”, Science, 294: 1488, (2001).
  4. Liu, C., Yun, F., Morkoc, H., “Ferromagnetism of ZnO and GaN: A Review”, Journal of Materials Science: Materials in Electronics, 16: 555, (2005).
  5. Pickett, W.E., Moodera, J.S., “Half Metallic Magnets”, Physics Today, 54(5): 39, (2001).
  6. Sato, K., Katayama-Yoshida, H., “Materials Design of Transparent and Half-Metallic Ferromagnets in V- or Cr-Doped ZnS, ZnSe and ZnTe without P- or N-type Doping Treatment”, Journal of Applied Physics, 40: L651 (2001).
  7. Wu, S.Y., Liu, H.X., Gu, L., Singh, R.K., Budd, L., van Schilfgaarde, M., McCartney, M.R., Smith, D.J., Newman, N., “Synthesis, characterization, and modeling of high quality ferromagnetic Cr-doped AlN thin films”, Applied Physics Letters, 82: 3047, (2003).
  8. Mokaddem, A., Doumi, B., Sayede, A., Bensaid, D., Tadjer, A., and Boutaleb, M., “Investigations of electronic structure and half-metallic ferromagnets in Cr-doped zinc-blende BeS semiconductor”, Journal of Superconductivity and Novel Magnetism, 28: 157, (2015).
  9. Behloul, M., Salmani, E., Ez-Zahraouy, H., and Benyoussef, A., “Theoretical investigation of electronic, magnetic and optical properties of ZnSe doped TM and co-doped with MnTM (TM: Fe, Cr, Co): AB-initio study”, Journal of Magnetism and Magnetic Materials, 419: 233, (2016).
  10. Stern, R.A., Schuler, T.M., MacLaren, J.M., Ederer, D.L., Perez-Dieste, V., and Himpsel, F.J., “Calculated half-metallic behavior in dilute magnetically doped ZnS”, Journal of Applied Physisc, 95: 7468-7470, (2004).
  11. Blinowski, J., Kacman, P., and Majewski, J.A., “Ferromagnetic superexchange in Cr-based diluted magnetic semiconductors”, Physical Review B, 53: 9534, (1996).
  12. Sato, K., Katayama-Yoshida, H., “Ab initio study on the magnetism in ZnO‐, ZnS‐, ZnSe‐and ZnTe‐based diluted magnetic semiconductors”, Physica Status Solidi (b), 229: 673, (2002).
  13. Saito, H., Zaets, V., Yamataga, S., Suzuki, Y., and Ando, K., “Ferromagnetism in II–VI diluted magnetic semiconductor Zn1-xCrxTe”, Journal of Applied Physics, 91(10): 8085-8087, (2002).
  14. Maksimov, V.I., Dubinin, S.F., and Surkova, T.P., “Superstructure of atomic displacements in cubic compounds Zn0.9Ni0.1S and Zn0.7Ni0.3O”, Physica Solid State, 56: 2393, (2014).
  15. Ge, X.-F., Zhang, Y.-M., “First-principles study of half-metallic ferromagnetism in Zn1-xCrxSe”, Journal of Magnetism and Magnetic Materials, 321(3): 198-202, 2009.
  16. Serre, H., Basterd, G., Rigaux, C., Mycielski, J., and Furdyna, J.K., “Proc. Int. Conf. Phys. of Narrow- Gap Semicond. Linz 1981”, Lecture Notes in Physics, Springer, Berlin, 152: 321, (1982).
  17. Furdyna, J.K., “Diluted magnetic semiconductors”, Journal of Applied Physics, 64:К29-К64б, (1988).
  18. Katayama-Yoshida, H., Sato, K., “Spin and charge control method of ternary II–VI and III–V magnetic semiconductors for spintronics: theory vs. Experiment”, Journal of Physics and Chemistry of Solids, 64: 1447, (2003).
  19. Khan, M.Sh., Shi, L., and Zou, B., “Impact of vacancy defects on optoelectronic and magnetic properties of Mn-doped ZnSe”, Computational Materials Science, 174: 109493, (2020).
  20. Jafarova, V.N., “Ab-initio calculation of structural and electronic properties of ZnO and ZnSe compounds with wurtzite structure”, International Journal of Modern Physics B, 36(24): 2250156-1-13, (2022).
  21. Benstaali, W., Bentata, S., Abbad, A., and Belaidi, A., “Ab-initio study of magnetic, electronic and optical properties of ZnSe doped-transition metals”, Materials Science in Semiconductor Processing, 16: 231, (2013).
  22. Sirkeli, V., Radevici, I., Sushkevich, K., Huhtinen, H., Nedeoglo, N., Nedeoglo, D., and Paturi, P., “Magnetic and luminescent properties of nickel-doped ZnSe crystals”, Solid State Sciences, 5: 74-80, (2015)
  23. Khan, M.Sh., Shi, L., Ullah, H., Yanga, X., and Zou, B., “Ab initio study of optoelectronic and magnetic properties of Mn-doped ZnS with and without vacancy defects“, Journal of Physics: Condensed Matter, 31: 485706, (2019).
  24. Jafarova, V.N., Scurtu, I.C., Stanca, C., Acomi, N., and Raicu, G., “Defect influence on the electronic and magnetic properties of silver-doped (6,0) single-walled ZnO nanotubes: a first-principles study”, Indian Journal of Physics, 98: 2335-2346, (2024).
  25. Jafarova, V.N., “High Curie temperature and half-metallic ferromagnetism in Cr- and V-doped ZnSe in wurtzite phase: First-principles study”, Solid State Communications, 369: 115197, (2023).
  26. Kohn, W., Sham, L.J., “Self-Consistent Equations Including Exchange and Correlation Effects”, Physical Review A, 140: 1133-1138, (1965).
  27. Cococcioni, M., de Gironcoli, S, “Linear response approach to the calculation of the effective interaction parameters in the LDA+U method”, Physical Review B, 71:035105, (2005).
  28. Dudarev, S.L., Botton, G.A., Savrasov, S.Y., Humphreys, C.J., and Sutton, A.P., “Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study”, Physical Review B, 57: 1505, (1998).
  29. Liechtenstein, A.I., Anisimov, V.I., and Zaanen, J., “Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators”, Physical Review B, 52: R5467, (1995).
  30. Wyckoff, R.W.G., “Crystal Structures”, 2nd ed. John Wiley and Sons, 1: 85, (1963).
  31. North, S.C., Jorgensen, K.R., Pricetolstoy J., and Wilson, A.K., “Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species”, Frontiers in Chemistry, 11: 1152500, (2023).
  32. Theis, D., “Wavelength-modulated reflectivity spectra of ZnSe and ZnS from 2.5 to 8 eV”, Physica Status Solidi (b), 79(1): 125-130, (1977).
  33. Chen, X.-L., Huang, B.-J., Feng, Y., Wang, P.-J., Zhang C.-W., and Li, P., “Electronic structures and optical properties of TM (Cr, Mn, Fe or Co) atom doped ZnSe nanosheets”, RSC Advances, 5: 106227, (2015).
  34. Jafarova, V.N., “Structural, electronic and magnetic properties of pure and Fe-doped ZnSe: first principles investigation”, Pramana – Journal of Physics, 98: 82, (2024).