Advertisement

Journal of Superconductivity and Novel Magnetism

, Volume 29, Issue 12, pp 3155–3166 | Cite as

Structural, Optical, Electronic and Magnetic Properties of Fe-Doped ZnO Nanoparticles Synthesized by Combustion Method and First-Principle Calculation

  • Pornsawan Sikam
  • Pairot MoontragoonEmail author
  • Jutapol Jumpatam
  • Supree Pinitsoontorn
  • Prasit Thongbai
  • Theerasak Kamwanna
Original Paper

Abstract

In this work, pure and Fe-doped ZnO were investigated in both experimental and theoretical aspects. The Zn1-x Fe x O (x=0.000, 0.0625, and 0.125) nanoparticles were prepared by a combustion method. The crystal structures were characterized by the X-ray diffraction (XRD) and selected area electron diffraction (SAED) analysis, morphology by the scanning electron microscope (SEM) and transmission electron microscopy (TEM) techniques, elemental analysis or chemical characterization by energy-dispersive X-ray spectroscopy (EDS or EDX), magnetic behavior by vibrating sample magnetometer (VSM), and optical band gap by ultraviolet-visible (UV-Vis) spectroscopy. In the first principle calculation, the structural properties, density of states (DOS), electronic band structure, and magnetic property of pure ZnO and Zn1-x Fe x O have been investigated by means of density functional theory with local density approximation (LDA), general gradient approximation (GGA), as well as LDA and GGA with Hubbard model scheme (LDA + U and GGA + U), packaged in the Vienna Ab initio Simulation Package (VASP). The calculation was performed using self-consistent projected augmented plane wave (PAW). The zinc oxide was modeled using 2×2×2 super-cell in ideal hexagonal wurtzite structure. The prepared samples of pure ZnO and Zn1-x Fe x O with iron concentration of 6.25 and 12.5 % by mole have a phase of the hexagonal wurtzite structure with particle size in nanometer scale. The calculation results indicate that the pure ZnO has direct energy band gap of 2.24 eV for GGA + U calculation in the scheme of Perdew–Burke–Ernzerh of PBE, which are underestimated when compared to the results from the experiment part, E g =.17 eV. The calculated magnetic dipole moments of the Zn1-x Fe x O when the iron contents (x) are 0.000, 0.0625, and 0.125 equal to 0.00, 3.91, and 7.83 μ b respectively. The density of states of dopant systems shows an intermediate band from d orbital of iron atoms located near the valence band. This indicates that small amount of doped iron engineers the band structure. These results show that the doped iron atoms seem to play an important role for the appearance of intermediate band and magnetism.

Keywords

Diluted magnetic semiconductor Fe-doped ZnO Spintronics 

Notes

Acknowledgments

Funding for this work is provided by Thailand Research Fund under Grant No. TRG5880112; TRF Senior Research Scholar (Grant No. RTA5680008; TRF Senior Research Scholar (Grant No. RTA5680008); Integrated Nanotechnology Research Center (INRC), Khon Kaen University, Thailand; the Nanotechnology Center (NANOTEC); NSTDA, Ministry of Science and Technology, Thailand, through its program of Center of Excellence Network; Institute of the Promotion of Teaching Science and Technology (IPST); and Science Achievement Scholarship of Thailand (SAST).

References

  1. 1.
    Aydın, C., Abd El-sadek, M.S., Zheng, K., Yahia, I.S., Yakuphanoglu, F.: Synthesis, diffused reflectance and electrical properties of nanocrystalline Fe-doped ZnO via sol–gel calcination technique. Optic Laser Tech. 48, 447–452 (2013)ADSCrossRefGoogle Scholar
  2. 2.
    Choi, K.C., Lee, E.J., Baek, Y.K., Lim, D.C., Kang, Y.C., Kim, Y.D., Kim, K.H., Kim, J.P., Kim, Y.K.: Morphologically controlled ZnO nanostructures as electron transport materials in polymer-based organic solar cells. Electrochim. Acta 180, 435–441 (2015)CrossRefGoogle Scholar
  3. 3.
    Vanalakar, S.A., Patil, V.L., Harale, N.S., Vhanalakar, S.A., Gang, M.G., Kim, J.Y., Patil, P.S., Kim, J.H.: Controlled growth of ZnO nanorod arrays via wet chemical route for NO2 gas sensor applications. Sensor Actuator B Chem. 221, 1195–1201 (2015)CrossRefGoogle Scholar
  4. 4.
    Wang, M.H., Ma, X.Y, Jiang, W., Zhou, F.: Synthesis of doped ZnO nanopowders in alcohol–water solvent for varistors applications. Mater. Lett. 121, 149–151 (2014)CrossRefGoogle Scholar
  5. 5.
    Heo, Y.W., Tien, L.C., Kwon, Y., Norton, D.P., Pearton, S.J., Kang, B.S., Ren, F.: Depletion-mode ZnO nanowire field-effect transistor. Appl. Phys. Lett. 85, 2274 (2004)ADSCrossRefGoogle Scholar
  6. 6.
    Haq, B.U., Ahmed, R., Shaari, A., Goumri-Said, S.: GGA + U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO. J. Magn. Magn. Mater. 362, 104–109 (2014)ADSCrossRefGoogle Scholar
  7. 7.
    Haq, B.U., Afaq, A., Ahmed, R., Naseem, S.: A comprehensive DFT study of zinc oxide in different phases. Int. J. Mod. Phys. C 23, 1250043 (2012)CrossRefGoogle Scholar
  8. 8.
    Liu, Y., Yang, J., Guan, Q., Yang, L., Zhang, Y., Wang, Y., Feng, B., Cao, J., Liu, X., Yang, Y., Wei, M.: Effects of Cr-doping on the optical and magnetic properties in ZnO nanoparticles prepared by sol–gel method. J. Alloy Comp. 486, 835–838 (2009)CrossRefGoogle Scholar
  9. 9.
    Silambarasan, M., Saravanan, S., Soga, T.: Effect of Fe-doping on the structural, morphological and optical properties of ZnO nanoparticles synthesized by solution combustion process. Physica E 71, 109–116 (2015)ADSCrossRefGoogle Scholar
  10. 10.
    Ciciliati, M.A., Silva, M.F., Fernandes, D.M., de Melo, M.A.C., Hechenleitner, A.A.W., Pineda, E.A.G.: Fe-doped ZnO nanoparticles: synthesis by a modified sol–gel method and characterization. Mater. Lett. 159, 84–86 (2015)CrossRefGoogle Scholar
  11. 11.
    Karamat, S., Rawat, R.S., Lee, P., Tan, T.L., Ramanujan, R.V.: Structural, elemental, optical and magnetic study of Fe doped ZnO and impurity phase formation. Progr. Nat. Sci. 24, 142–149 (2014)CrossRefGoogle Scholar
  12. 12.
    Saleha, R., Prakosoa, S.P., Fishli, A.: The influence of Fe doping on the structural, magnetic and optical properties of nanocrystalline ZnO particles. J. Magn. Magn. Mater. 324, 665–670 (2012)ADSCrossRefGoogle Scholar
  13. 13.
    Moontragoon, P., Pinitsoontorn, S., Thongbai, P.: Mn-doped ZnO nanoparticles: preparation, characterization, and calculation of electronic and magnetic properties. Microelectron. Eng. 108, 158–162 (2013)CrossRefGoogle Scholar
  14. 14.
    Jantrasee, S., Pinitsoontorn, S., Moontragoon, P.: First-principles study of the electronic structure and thermoelectric properties of Al-doped ZnO. J. Electron. Mater. 43, 1689–1696 (2014)ADSCrossRefGoogle Scholar
  15. 15.
    Labauyai, S., Promarak, V., Maensiri, S.: Optical properties of MgxZn1−xO nanoparticles synthesized by a direct thermal decomposition route. Optoelectron. Adv. Mater. Rapid Commun. 2, 798–801 (2008)Google Scholar
  16. 16.
    Liu, C., Meng, D., Pang, H., Wu, X., Xie, J., Yu, X., Chen, L., Liu, X.: Influence of Fe-doping on the structural, optical and magnetic properties of ZnO nanoparticles. J. Magn. Magn. Mater. 324, 3356–3360 (2012)ADSCrossRefGoogle Scholar
  17. 17.
    Senol, S.D., Ozturk, O., Terzioglu, C.: Effect of boron doping on the structural, optical and electrical properties of ZnO nanoparticles produced by the hydrothermal method. Ceram. Int. 41, 11194–11201 (2015)CrossRefGoogle Scholar
  18. 18.
    Blochl, P.E.: Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994)ADSCrossRefGoogle Scholar
  19. 19.
    Kresse, G., Furthmüller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mat. Sci. 6, 15–50 (1996)CrossRefGoogle Scholar
  20. 20.
    Choi, Y.I., Jung, H.J., Shin, W.G, Sohn, Y.: Band gap-engineered ZnO and Ag/ZnO by ball-milling method and their photocatalytic and Fenton-like photocatalytic activities. Appl. Surf. Sci. 356, 615–625 (2015)ADSCrossRefGoogle Scholar
  21. 21.
    Dhahri, R., Hjiri, M., El Mir, L., Bonavita, A., Iannazzo, D., Leonardi, S.G., Neri, G.: CO sensing properties under UV radiation of Ga-doped ZnO nanopowders. Appl. Surf. Sci. 355, 1321–1326 (2015)ADSCrossRefGoogle Scholar
  22. 22.
    Pan, F., Song, C., Liu, X.J., Yang, Y.C., Zeng, F.: Ferromagnetism and possible application in spintronics of transition-metal-doped ZnO films. Mater. Sci. Eng. R Rep. 62, 1–35 (2008)CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Pornsawan Sikam
    • 1
  • Pairot Moontragoon
    • 1
    • 2
    • 3
    Email author
  • Jutapol Jumpatam
    • 1
  • Supree Pinitsoontorn
    • 1
    • 2
    • 3
  • Prasit Thongbai
    • 1
    • 2
    • 3
  • Theerasak Kamwanna
    • 1
    • 2
    • 3
  1. 1.Department of Physics, Faculty of ScienceKhon Kaen UniversityKhon KaenThailand
  2. 2.Integrated Nanotechnology Research Center (INRC), Department of PhysicsKhon Kaen UniversityKhon KaenThailand
  3. 3.Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and StorageKhon KaenThailand

Personalised recommendations