Skip to main content
SpringerLink
Log in

First-principles calculation of ZnS monolayer on Cu(111) surface

  • Regular Article
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

First-principles calculation is carried out on the interface of the ZnS(001) monolayer and Cu(111) surface. It is found that the ZnS monolayer significantly reconstructs after geometry optimization. The out-of-plane S atom has a positive displacement in the z direction while other atoms (Zn and S) have small displacements on the ZnS monolayer. The interface stacking sequence has an influence on the flatness of the ZnS monolayer and the binding energy of the interface. There are two approaches for the ZnS monolayer to reach the lowest energy state which take place on the two kinds of S atoms in the ZnS monolayer and result in the bulging feature. The van der Waals (vdW) interaction exists between ZnS monolayer and Cu surface.

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

Similar content being viewed by others

References

  1. T. Yamamoto, S. Kishimoto, S. Iida, Physica B 916, 308310 (2001)

    Google Scholar 

  2. M. Bredo, J. Merikhi, J. Mater. Sci. 33, 471 (1998)

    Article  ADS  Google Scholar 

  3. C.N. Xu, T. Watanabe, M. Akiyama, X.G. Zheng, Appl. Phys. Lett. 74, 1236 (1999)

    Article  ADS  Google Scholar 

  4. P. Calandra, M. Goffredi, V. Liveri, Colloids Surf. A 160, 9 (1999)

    Article  Google Scholar 

  5. U.K. Gautam, X. Fang, Y. Bando, J. Zhan, D. Golberg, Acs Nano 2, 1015 (2008)

    Article  Google Scholar 

  6. W. Yu, P. Fang, S. Wang, Appl. Surf. Sci. 255, 5709 (2009)

    Article  ADS  Google Scholar 

  7. P. Hu, Y. Liu, L. Fu, D. Zhu, J. Phys. Chem. B 108, 936 (2004)

    Article  Google Scholar 

  8. A. Kole, P. Kumbhakar, U. Chatterjee, Chem. Phys. Lett. 591, 93 (2014)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  10. S. Yu, M. Yoshimura, Adv. Mater. 14, 296 (2002)

    Article  Google Scholar 

  11. Y. Wei, L.H. Xu, Y.W. Tao, X.J. Zheng, J.H. Yang, D.F. Zou, S.X. Mao, Appl. Phys. Lett. 101, 091904 (2012)

    Article  ADS  Google Scholar 

  12. S.S. Li, C.W. Zhang, S.S. Yan, S.J. Hu, W.X. Ji, P.J. Wang, P. Li, J. Phys.: Condens. Matter 26, 395003 (2014)

    Google Scholar 

  13. H. Behera, G. Mukhopadhyay, J. Phys. D 47, 075302 (2014)

    Article  ADS  Google Scholar 

  14. Q. Peng, L. Han, X. Wen, S. Liu, Z. Chen, J. Liana, S. De, RSC Adv. 5, 11240 (2015)

    Article  Google Scholar 

  15. N. Krainara, J. Limtraku, F. Illas, S.T. Bromley, Phys. Rev. B 83, 233305 (2011)

    Article  ADS  Google Scholar 

  16. B.O. Dabbousi, J. Rodriguez-Viejo, F.V. Mikulec, J.R. Heine, M. Mattoussi, R. Ober, K.F. Jensen, M.G. Bawendi, J. Phys. Chem. B 101, 9463 (1997)

    Article  Google Scholar 

  17. R. Laskowski, P. Blaha, K. Schwarz, Phys. Rev. B 78, 045409 (2008)

    Article  ADS  Google Scholar 

  18. Y.F. Zhukovskii, E.A. Kotomin, D. Fuks, S. Dorfman, Surf. Sci. 566–568, 122 (2004)

    Article  Google Scholar 

  19. L. Gao, J.R. Guest, N.P. Guisinger, Nano Lett. 10, 3512 (2010)

    Article  ADS  Google Scholar 

  20. G. Pawin, K.L. Wong, K. Kwon, L. Bartels, Science 313, 961 (2006)

    Article  ADS  Google Scholar 

  21. B. Delley, J. Chem. Phys. 92, 508 (1990)

    Article  ADS  Google Scholar 

  22. B. Delley, J. Phys. Chem. 100, 6107 (1996)

    Article  Google Scholar 

  23. B. Delley, J. Chem. Phys. 113, 7756 (2000)

    Article  ADS  Google Scholar 

  24. B. Delley, D.E. Ellis, A.J. Freeman, E.J. Baerends, D. Post, Phys. Rev. B 27, 2132 (1983)

    Article  ADS  Google Scholar 

  25. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  26. S. Grimme, J. Comput. Chem. 25, 1463 (2004)

    Article  Google Scholar 

  27. S. Grimme, J. Comput. Chem. 27, 1787 (2006)

    Article  Google Scholar 

  28. W. Liu, J.C. Li, W.T. Zheng, Q. Jiang, Phys. Rev. B 73, 205421 (2006)

    Article  ADS  Google Scholar 

  29. H.S. Abdelkader, H.I. Faraoun, Comput. Mater. Sci. 50, 880 (2011)

    Article  Google Scholar 

  30. S. Hamad, S. Cristol, C. Richard, A. Catlow, J. Phys. Chem. B 106, 11002 (2002)

    Article  Google Scholar 

  31. C.L. Freeman, F. Claeyssens, N.L. Allan, J.H. Harding, Phys. Rev. Lett. 96, 066102 (2006)

    Article  ADS  Google Scholar 

  32. Y. Li, Z. Zhou, Y. Chen, Z. Chen, J. Chem. Phys. 130, 204706 (2009)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Wenhua College, Wuhan, 430074, P.R. China

    Wen Yu, Chuanguo Li & Lixia Xiao

  2. School of Science, East China University of Science and Technology, Shanghai, 200237, P.R. China

    Xiao Wang

Authors
  1. Wen Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Xiao Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Chuanguo Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Lixia Xiao
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Wen Yu.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Yu, W., Wang, X., Li, C. et al. First-principles calculation of ZnS monolayer on Cu(111) surface. Eur. Phys. J. B 89, 276 (2016). https://doi.org/10.1140/epjb/e2016-70280-6

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2016-70280-6

Keywords

Search

Navigation