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

Year 2025, Volume: 38 Issue: 3, 1388 - 1402, 01.09.2025

Vusala Jafarova , Vusala Eminova , Nermin Hashimova

https://doi.org/10.35378/gujs.1553238

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.

Keywords

Curie temperature Magnetic properties Ferromagnetic Antiferromagnetic Simulations

References

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  • [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).

Year 2025, Volume: 38 Issue: 3, 1388 - 1402, 01.09.2025

Vusala Jafarova , Vusala Eminova , Nermin Hashimova

https://doi.org/10.35378/gujs.1553238

Abstract

References

  • [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).
There are 34 citations in total.

Details

Primary Language English
Subjects Physical Properties of Materials
Journal Section Research Article
Authors

Vusala Jafarova 0000-0002-0643-1464

Vusala Eminova 0009-0003-6827-9191

Nermin Hashimova 0000-0003-2853-2327

Submission Date September 20, 2024
Acceptance Date May 20, 2025
Early Pub Date August 14, 2025
Publication Date September 1, 2025
Published in Issue Year 2025 Volume: 38 Issue: 3

Cite

APA 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, 38(3), 1388-1402. https://doi.org/10.35378/gujs.1553238
AMA Jafarova V, Eminova V, Hashimova N. First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells. Gazi University Journal of Science. September 2025;38(3):1388-1402. doi:10.35378/gujs.1553238
Chicago Jafarova, Vusala, Vusala Eminova, and Nermin Hashimova. “First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells”. Gazi University Journal of Science 38, no. 3 (September 2025): 1388-1402. https://doi.org/10.35378/gujs.1553238.
EndNote Jafarova V, Eminova V, Hashimova N (September 1, 2025) First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells. Gazi University Journal of Science 38 3 1388–1402.
IEEE V. Jafarova, V. Eminova, and N. Hashimova, “First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells”, Gazi University Journal of Science, vol. 38, no. 3, pp. 1388–1402, 2025, doi: 10.35378/gujs.1553238.
ISNAD Jafarova, Vusala et al. “First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells”. Gazi University Journal of Science 38/3 (September2025), 1388-1402. https://doi.org/10.35378/gujs.1553238.
JAMA Jafarova V, Eminova V, Hashimova N. First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells. Gazi University Journal of Science. 2025;38:1388–1402.
MLA Jafarova, Vusala et al. “First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells”. Gazi University Journal of Science, vol. 38, no. 3, 2025, pp. 1388-02, doi:10.35378/gujs.1553238.
Vancouver Jafarova V, Eminova V, Hashimova N. First-Principles Study of Electronic and Magnetic Properties of Cr-, Fe-, and Ni-Doped ZnSe Supercells. Gazi University Journal of Science. 2025;38(3):1388-402.