Applied Physics A

, 124:346 | Cite as

Structural and optical properties of Fe/Ni:ZnO nanoparticles: experimental and DFT studies

Article

Abstract

In the present study, Fe/Ni-doped ZnO nanoparticles (i.e., Zn0.90Fe0.10O, Zn0.95Fe0.05O; Zn0.90Ni0.05Fe0.05O and Zn0.85Ni0.05Fe0.10O) were successfully synthesized by the sol–gel technique. Fe/Ni-doped ZnO samples were characterized by X-ray diffraction, scanning electron microscopy, UV–Visible and IR spectroscopy. Structural, spectroscopic and optical properties of these Fe/Ni-doped ZnO nanoparticles were examined as a function of Fe and Ni concentrations. The X-ray diffraction analysis of doped samples confirms the formation of a hexagonal wurtzite structure. In addition, the FTIR spectra of the metal oxide nanoparticles confirm the ZnO nanoparticles. The surface morphological study was made with the help of scanning electron microscope (SEM) and the optical study was studied with the help of UV–Visible spectroscopy (UV–Vis.). The optical band gap, Eg of the diluted magnetic semiconductors was determined from the absorption spectra. The measured values of the band gap energy were found to be 2.88–3.04 eV. In addition, these nanoparticles were modeled as a cluster by density functional theory (DFT) calculations. In this theoretical study, the Zn i O i , Fe-doped Zni1O i and Fe- and Ni-doped Zni2O i clusters (i = 6 and 10) were optimized as a wurtzite crystal structure by B3LYP/lanl2dz level. The spin states, structural parameters and the theoretical band gaps of all clusters were performed at same level. The HOMO and LUMO orbitals were visualized by GaussView.

Notes

Acknowledgements

This work is a part of a research Projects OUAP (F)-2013/14 and KUAP (F)-2013/25. We thank Uludag University for the financial support given to the projects. The authors would like to acknowledge Dr. Yunus Kaya for their kind help in experimental and theoretical procedure.

References

  1. 1.
    U. Ozgur, Y.L. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Dogan, V. Avrutin, S.J. Cho, H. Morkoc, J. Appl. Phys. 98, 041301 (2005)ADSCrossRefGoogle Scholar
  2. 2.
    N.S. Norberg, K.R. Kittistved, J.E. Amonette, R.K. Kukkadapu, D.A. Schwartz, R. Gamelin, J. Am. Chem. Soc. 126, 9387 (2004)CrossRefGoogle Scholar
  3. 3.
    M.A. Garcia, J.M. Merino, E.F. Pinel, A. Quesada, J.D. Venta, Nano Lett. 7, 1489 (2007)ADSCrossRefGoogle Scholar
  4. 4.
    H.M. Xiong, D.G. Shchukin, H. Möhwald, Y. Xu, Y.Y. Xia, Chem. Int. Ed. 48, 2727 (2009)CrossRefGoogle Scholar
  5. 5.
    Y.S. Wang, P.J. Thomas, P.O. Brien, J. Phys. Chem. B 110, 21412 (2006)CrossRefGoogle Scholar
  6. 6.
    J. Nayak, S. Kimura, S. Nozaki, H. Ono, K. Uchida, Superlattice. Microst. 42, 438 (2007). cADSCrossRefGoogle Scholar
  7. 7.
    H. Ohno, F. Matsukura, Y. Ohno, JSAP Int. 5, 4 (2002)Google Scholar
  8. 8.
    H.B. Zeng, W.P. Cai, P.S. Liu, X.X. Xu, H.J. Zhou, C. Klingshrin, H. Kalt, ACS Nano. 2, 1661 (2008)CrossRefGoogle Scholar
  9. 9.
    H.B. Zeng, X.J. Xu, Y. Bando, U.K. Gautam, T.Y. Zhai, X.S. Fang, B.D. Liu, D. Golberg, Adv. Funct. Mater. 19, 3165 (2009)CrossRefGoogle Scholar
  10. 10.
    M.H. Huang, S. Mao, H. Feick, H.Q. Yan, Y.Y. Wu, H. Kind, E. Weber, R. Russo, P.D. Yang, Science 292, 1897 (2001)ADSCrossRefGoogle Scholar
  11. 11.
    P. Srivastava, Y. Sharma, Adv. Mat. Lett. 2, 290 (2011)CrossRefGoogle Scholar
  12. 12.
    Q. Fan, J. Yang, Y. Yu, J. Zhang, J. Cao, Chem. Eng. Trans. 46, 985 (2015)Google Scholar
  13. 13.
    C.E. Szakacs, E.F. Merschrod S. and K.M. Poduska, Computation 1, 16 (2013)CrossRefGoogle Scholar
  14. 14.
    W. Kohn, L. Shamn, J. Phys. Rev. 140, A1133 (1965)ADSCrossRefGoogle Scholar
  15. 15.
    A.D. Becke, J. Chem. Phys. 98, 5648 (1993)ADSCrossRefGoogle Scholar
  16. 16.
    M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision D.01, (Gaussian Inc., Wallingford, 2009)Google Scholar
  17. 17.
    J.M. Matxain, J.E. Fowler, Phys. Rev. A 62, 053201 (2000)ADSCrossRefGoogle Scholar
  18. 18.
    J. Muscat, A. Wander, N.M. Harrison, Chem. Phys. Lett. 342, 397 (2001)ADSCrossRefGoogle Scholar
  19. 19.
    R. Dennington, T. Keith, J. Millam, K. Eppinnett, W.L. Hovell, R. Gilliland, GaussView, Version 3.07. (Semichem Inc., Shawnee Mission, 2003)Google Scholar
  20. 20.
    A.A. Ashkarran, A. Irajizad, S.M. Mahdavi, M.M. Ahadian, Mater. Chem. Phys. 118, 6 (2009)CrossRefGoogle Scholar
  21. 21.
    R.M. Alwan, Q.A. Kadhim, KassimM. Sahan, R.A. Ali, R.J. Mahdi, N.A. Kasssim, A.N. Jassim, Nanoscience and Nanotech. 5, 1 (2015)Google Scholar
  22. 22.
    D.M. Yufanyi, A.M. Ondoh, J. Foba-Tendo, K.J. Mbadcam, Am. J. Chem. 5, 1 (2015)CrossRefGoogle Scholar
  23. 23.
    A. Rahdar, M. Aliahmad, Y. Azizi, J Nanostrc. 5, 145 (2015)Google Scholar
  24. 24.
    J. Tauc,Optical Properties of Solids (Academic Press Inc, New York, 1966)Google Scholar
  25. 25.
    K.H. Seong, A.B. Du, K.J. Hoon, K.G. Hee, L.S. Hoon, C.H. Woo, L.S. Yeol, Appl. Phys. Lett. 88, 202108 (2006)CrossRefGoogle Scholar
  26. 26.
    K.J. Kim, Y.R. Park, Appl. Phys. Lett. 81, 1420 (2001)ADSCrossRefGoogle Scholar
  27. 27.
    C.F. Klingshirn, B.K. Meyer, A. Waag, H. Axel, M.M.G. Johannes, Zinc Oxide (Springer, New York, 2010)CrossRefGoogle Scholar
  28. 28.
    N. Ozbek, S. Alyar, B. Koçak Memmi, A. Balaban, Z. Gündüzalp, H. Bahçeci, Alyar, J. Mol. Struct. 1127, 437 (2017)ADSCrossRefGoogle Scholar
  29. 29.
    D.F.V. Lewis, C. Loannides, D.V. Parke, Xenobiotica 24, 401 (1994)CrossRefGoogle Scholar
  30. 30.
    U. Ozgur, Y.I. Alivov, C. Liu, A. Teke, M.A. Reshchikov, S. Dogan, V. Avrutin, S.J. Cho, H. Morkoc, J. Appl. Phys. 98, 041301 (2005)ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Yuzuncu Yil DistrictBursaTurkey
  2. 2.Department of PhysicsFaculty of Art and ScienceTekirdagTurkey

Personalised recommendations