Skip to main content
SpringerLink
Log in

Computational Research of Electronic and Magnetic Properties of Nonmetal Doping of Graphene-Like ZnO Monolayer

  • Original Paper
  • Published:
Journal of Superconductivity and Novel Magnetism Aims and scope Submit manuscript

Abstract

In this paper, the geometrical, electronic, and magnetic properties of nonmetal (B, C, N, F, Si, P, or S) atom doping of g-ZnO monolayer supercell have been comprehensively calculated using the first-principle method. The structural optimization implies that nonmetal atom doping of g-ZnO monolayer leads to the structural distortion around the doping atoms compared with pure g-ZnO sheet. We find that g-ZnO monolayer with one O atom per supercell substituted by one B or C atom is ferromagnetic half metal, and that substituted by one N, Si, or P atom exhibits a ferromagnetic semiconductor feature, while that substituted by one F or S atom appears to be nonmagnetic semiconductor. The total magnetic moments mainly originates from the spin polarization of the doping atom (B, C, N, Si, and P), and the rest comes from the nearest Zn and O atoms.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9

Similar content being viewed by others

References

  1. Novoselov, K.S., Geim, A.K., Morozov, S.V., Jiang, D., Zhang, Y., Dubonos, S.V., Grigorieva, I.V., Firsov, A.A.: Science 306, 666 (2004)

    Article  ADS  Google Scholar 

  2. Becerill, H.A., Mao, J., Liu, Z., Stoltenberg, R.M., Bao, Z., Chen, Y.: ACS Nano. 2, 463 (2008)

    Article  Google Scholar 

  3. Tombros, N., Jozsa, C., Popinciuc, M., Jonkman, H.T., Wees, J.V.B.: Nature 448, 571 (2007)

    Article  ADS  Google Scholar 

  4. Tusche, C., Meyerheim, H.L., Kirschner, J.: Phys. Rev. Lett. 99, 026102 (2007)

    Article  ADS  Google Scholar 

  5. Wu, H.M., Wu, X.J., Pei, Y., Zeng, X.C.: Nano Res. 4, 233 (2011)

    Article  Google Scholar 

  6. Botello-Méndez, A.R., López-urías, F., Terrones, M., Terrones, H.: Nano Lett. 8, 1562 (2008)

    Article  ADS  Google Scholar 

  7. Botello-Méndez, A.R., López-urías, F., Terrones, M., Terrones, H.: Nano Res. 1, 420 (2008)

    Article  Google Scholar 

  8. Zhang, Y., Wu, S.Q., Wen, Y.H., Zhu, Z.Z.: Appl. Phys. Lett. 96, 223113 (2010)

    Article  ADS  Google Scholar 

  9. Claeyssens, F., Freeman, C.L., Allan, N.L., Sun, Y., Ashfolda, M.N.R., Harding, J.H.: J. Mater. Chem. 15, 139 (2005)

    Article  Google Scholar 

  10. Hur, T.B., Hwang, Y.H., Kima, H.K., Park, H.L.: J. Appl. Phys. 96, 1740 (2004)

    Article  ADS  Google Scholar 

  11. Wu, M.Y., Sun, D., Tan, C.L., Tian, X.H., Huang, Y.W.: Materials 10, 359 (2017)

    Article  ADS  Google Scholar 

  12. Ren, J., Zhang, H., Cheng, X.: Int. J. Quantum Chem. 113, 2243 (2013)

    Article  Google Scholar 

  13. He, A.L., Wang, X.Q., Wu, R.Q., Lu, Y.H., Feng, Y.P.: J. Phys.: Condens. Matter 22, 175501 (2010)

    ADS  Google Scholar 

  14. Schmidt, T.M., Miwa, R.H., Fazzio, A.: Phys. Rev. B 81, 195413 (2010)

    Article  ADS  Google Scholar 

  15. Amiri, A.E., Moubah, R., Lmai, F., Abid, M., Hassanain, N., Hlil, E.K., Lassri, H.: J. Magn. Magn. Mater. 398, 86 (2016)

    Article  ADS  Google Scholar 

  16. Karzazi, O., Sekhar, K.C., Amiri, A.E.E., Hlil, K., Conde, O., levichev, S., Agostinho Moreira, J., Chahboun, A., Almeida, A., Gomes, M.J.M.: J. Magn. Magn. Mater. 395, 28 (2015)

    Article  ADS  Google Scholar 

  17. Tan, C.L., Sun, D., Xu, D.S., Tian, X.H., Huang, Y.W.: Ceram. Int. 42, 10997 (2006)

    Article  Google Scholar 

  18. Tan, C.L., Sun, D., Zhou, L., Tian, X.H., Huang, Y.W.: Superlattice. Microstruct. 98, 416 (2016)

    Article  ADS  Google Scholar 

  19. Sarkar, D., Ghosh, C.K., Chattopadhyay, K.K.: Appl. Surf. Sci. 418, 252 (2017)

    Article  ADS  Google Scholar 

  20. Guo, H.Y., Zhao, Y., Lu, N., Kan, E., Zeng, X.C., Wu, X.J., Yang, J.L.: J. Phys. Chem. C 116, 11336 (2012)

    Article  Google Scholar 

  21. Zhang, Y.H., Cheng, M.L., Zhou, Y.C., Zhao, J.H., Fang, S.M., Li, F.: J. Mater. Chem. A 2, 13129 (2014)

    Article  Google Scholar 

  22. Rao, G.S., Hussain, T., Islam, M.S., Sagynbaeva, M., Gupta, D., Panigrahi, P., Ahuja, R.: Nanotechnology 27, 015502 (2016)

    Article  ADS  Google Scholar 

  23. Kresse, G., Furthmüller, J.: Comput. Mater. Sci. 6, 15 (1996)

    Article  Google Scholar 

  24. Adolph, B., Furthmüller, J., Bechstedt, F.: Phys. Rev. B 63, 125108 (2001)

    Article  ADS  Google Scholar 

  25. Blöchl, P.E.: Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  26. Kohn, W., Sham, L.J.: Phys. Rev. 140, A1133 (1965)

    Article  ADS  Google Scholar 

  27. Hammer, B., Hansen, L.B., Nørskov, J.K.: Phys. Rev. B 59, 7413 (1999)

    Article  ADS  Google Scholar 

  28. Lu, N., Guo, H.Y., Hu, W., Wu, X.J., Zeng, X.C.: J. Mater. Chem. C 5, 3121 (2017)

    Article  Google Scholar 

Download references

Funding

The authors acknowledge computational supports from the National Natural Science Foundation of China (grant nos. 21606177 and 11547118) and the Natural Science Foundation of Shaanxi Province of China (grant nos. 2016JQ1027)

Author information

Authors and Affiliations

  1. School of Science, Xi’an Shiyou University, Xi’an, 710065, China

    Jun-Qing Wen, Xu Yang & Hua Wu

  2. College of Physics and Information Technology, Shaanxi Normal University, Xi’an, 710062, China

    Jian-Min Zhang

Authors
  1. Jun-Qing Wen
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jian-Min Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Xu Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Hua Wu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Jun-Qing Wen.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Wen, JQ., Zhang, JM., Yang, X. et al. Computational Research of Electronic and Magnetic Properties of Nonmetal Doping of Graphene-Like ZnO Monolayer. J Supercond Nov Magn 31, 1833–1840 (2018). https://doi.org/10.1007/s10948-017-4403-z

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-017-4403-z

Keywords

Search

Navigation