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Magnetic Transition in Nonmetal N- and F-Doping g-ZnO Monolayer with Different Concentrations

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Abstract

In this paper, the geometrical, electronic, and magnetic properties of nonmetal (N, F) atom doping g-ZnO monolayer supercell forming 6.25, 12.5, and 25% concentrations have been investigated comprehensively using the first-principles method. The structural optimization implies that N or F atom doping g-ZnO monolayer causes the structural distortion around the doping atoms. Doping g-ZnO monolayer with one N atom is FM semiconductor, and the total magnetic moment is 0.651 μB. The N–N-pair or two N–N-pair doping g-ZnO is AFM states. The total magnetic moments mainly originate from the spin polarization of the doping atom N, and the rest comes from the nearest Zn and O atoms. Doping g-ZnO with F atoms with the concentrations of 6.25, 12.5, and 25% all are nonmagnetic semiconductor. The F-doping can adjust energy band gap, which increases with the increase of F concentration.

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References

  1. Zhao, Y.F., Yang, H.Y., Yang, B., Liu, Z.X., Yang, P.: Sol. Energy 140, 21 (2016)

    Article  ADS  Google Scholar 

  2. Tabassum, S., Yamasue, E., Okumura, H., Ishihara, K.N.: Appl. Surf. Sci. 377, 355 (2016)

    Article  ADS  Google Scholar 

  3. Su, Y.L., Zhang, Q.Y., Zhou, N., Ma, C.Y., Liu, X.Z., Zhao, J.J.: Solid State Commun. 250, 123 (2017)

    Article  ADS  Google Scholar 

  4. Tan, C.L., Sun, D., Xu, D.S., Tian, X.H., Huang, Y.W.: Ceram. Int. 42, 10997 (2016)

    Article  Google Scholar 

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

    Article  ADS  Google Scholar 

  6. Deng, X., Yao, K., Sun, K., Li, W.X., Lee, J., Matranga, C.: J. Phys. Chem. C 117, 11211 (2013)

    Article  Google Scholar 

  7. 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 

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

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

  10. Botello-Méndez, A.R., López-Urías, F., Terrones, M., Terrones, H.: Nano lett. 8, 1562 (2008)

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

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

    Article  ADS  Google Scholar 

  13. 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 

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

    Article  Google Scholar 

  15. 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 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

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

    Article  ADS  Google Scholar 

  20. Cheng, H.X., Wang, X.X., Hu, Y.W., Song, H.Q., Huo, J.R., Li, L., Qian, P.: J. Solid State Chem. 244, 175 (2016)

    Article  ADS  Google Scholar 

  21. 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 

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

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

  24. Kresse, G., Joubert, D.: Phys. Rev. B Condens. Matter Mater. Phys. 59, 1758 (1999)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

  30. Tu, Z.C.: J. Comput. Theor. Nanosci. 7, 1182 (2010)

    Article  Google Scholar 

  31. Topsakal, M., Cahangirov, S., Bekaroglu, E., Ciraci, S.: Phys. Rev. B: Condens. Matter Mater. Phys. 80, 235119 (2009)

    Article  ADS  Google Scholar 

  32. 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 

  33. Deng, S.H., Duan, M.Y., Xu, M., He, L.: Physica B 406, 2314 (2011)

    Article  ADS  Google Scholar 

  34. Zhang, Y.G., Zhang, G.B., Wang, Y.X.: J. Appl. Phys. 109, 063510–1 (2011)

    Article  ADS  Google Scholar 

Download references

Funding

The authors acknowledge computational supports from the National Natural Science Foundation of China (Grant Nos. 11247229 and 11547118).

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Authors and Affiliations

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

    Jun-Qing Wen, Guo-Xiang Chen, Dong-Ming Li & Xiao-Zhen Zhang

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

    Jian-Min Zhang

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  1. Jun-Qing Wen
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  2. Guo-Xiang Chen
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Correspondence to Jun-Qing Wen.

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Wen, JQ., Chen, GX., Zhang, JM. et al. Magnetic Transition in Nonmetal N- and F-Doping g-ZnO Monolayer with Different Concentrations. J Supercond Nov Magn 31, 3133–3139 (2018). https://doi.org/10.1007/s10948-017-4541-3

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  • DOI: https://doi.org/10.1007/s10948-017-4541-3

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