A comparison of electronic transport properties of graphene with hexagonal boron nitride substrate and graphane, a first principle study

  • Mansoureh Pashangpour
  • Zargham Bagheri
  • Vahid Ghaffari
Regular Article


In this paper, a first-principle investigation of the electronic properties of graphene on hexagonal boron nitride substrate, and of one-sided and two-sided fully saturated hydrocarbons with C-H formula derived from a single sheet of graphene, tablelike and chairlike graphane, are presented within density functional theory (DFT). We obtain the most stable orientation of graphene on the substrate, the adsorption energy, the charge transfer and density of states (DOS) for these systems. We discuss the changes in the density of states as well as the extent of charge transfer, band gap and finally quantum conductivity and current for graphene due to the presence of the substrate and H atoms. We show that the band gap of 64 meV induced by the BN substrate can greatly improve the electrical characteristics of graphene-based field effect transistors (FETs) and its on/off ratio and decreases the minimum conductance by a factor three. We identify that the substrate is acting as a donor for graphene layer and graphene is acting as an acceptor with respect to H atoms after saturation with hydrogen. We show that graphene on h-BN substrate has higher on/off ratio respect to pristine graphene and higher conductance respect to tablelike graphane.


Computational Methods 


  1. 1.
    K. Tahy, T. Fang, P. Zhao, A. Konar, C. Lian, H. (Grace) Xing, M. Kelly, D. Jena, Graphene Transistors, Physics and Applications of Graphene-Experiments, edited by Dr. Sergey Mikhailov, (2011) ISBN: 978-953-307-217-3,
  2. 2.
    B. Standley, W. Bao, H. Zhang, J. Bruck, C. Ning Lau, M. Bockrath, Nano Lett. 8, 3345 (2008)ADSCrossRefGoogle Scholar
  3. 3.
    Y. Ren, S. Chen, W. Cai, Y. Zhu, C. Zhu, R.S. Ruoff, Appl. Phys. Lett. 97, 053107 (2010)ADSCrossRefGoogle Scholar
  4. 4.
    K. Yoo, E.K. Seo, S.J. Kim, W. Kim, M.G. Park, H. Yu, C. Hwang, Curr. Appl. Phys. 12, 115 (2012)ADSCrossRefGoogle Scholar
  5. 5.
    A.Z. Alzahrani, G.P. Srivastava, Appl. Surf. Sci. 256, 5783 (2010)ADSCrossRefGoogle Scholar
  6. 6.
    J.O. Sofo, A.S. Chaudhari, G.D. Barber, Phys. Rev. B 75, 153401 (2007)ADSCrossRefGoogle Scholar
  7. 7.
    G. Giovannetti, P.A. Khomyakov, G. Brocks, P.J. Kelly, J. van den Brink, Phys. Rev. B 76, 073103 (2007)ADSCrossRefGoogle Scholar
  8. 8.
    S. Das Sarma, E.H. Hwang, Phys. Rev. B 83, 121405(R) (2011)ADSGoogle Scholar
  9. 9.
    K.S. Novoselov, A.K. Geim, S.V. Morozov, D.H. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Science 306, 666 (2004)ADSCrossRefGoogle Scholar
  10. 10.
    P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009), URLCrossRefGoogle Scholar
  11. 11.
    J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)ADSCrossRefGoogle Scholar
  12. 12.
    J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  13. 13.
    H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)MathSciNetADSCrossRefGoogle Scholar
  14. 14.
    D.W. Boukhvalov, M.I. Katsnelson, A.I. Lichtenstein, Phys. Rev. B 77, 035427 (2008)ADSCrossRefGoogle Scholar
  15. 15.
    K. Xue, Z. Xu, Appl. Phys. Lett. 96, 063103 (2010)ADSCrossRefGoogle Scholar
  16. 16.
    P.O. Löwdin, J. Chem. Phys. 18, 365 (1950)ADSCrossRefGoogle Scholar
  17. 17.
    D.C. Elias, R.R. Nair, T.M.G. Mohiuddin, S.V. Morozov, P. Blake, M.P. Halsall, A.C. Ferrari, D.W. Boukhalov, M.I. Katsnelson, A.K. Geim, K.S. Novoselov, Science 323, 610 (2009)ADSCrossRefGoogle Scholar
  18. 18.
    A. Ferretti, B. Bonferroni, A. Calzolari, M. Buongiorno Nardelli,
  19. 19.
    D.S. Fisher, P.A. Lee, Phys. Rev. B 23, 6851 (1981)MathSciNetADSCrossRefGoogle Scholar
  20. 20.
    B. Huang, Z. Li, Z. Liu, G. Zhou, S. Hao, J. Wu, B.-L. Gu, W. Duan, arXiv:0803.1516v1 [cond-mat.mtrl-sci] (2008)Google Scholar
  21. 21.
    C.R. Dean, A.F. Young, P. Cadden-Zimansky, L. Wang, H. Ren, K. Watanabe, T. Taniguchi, P. Kim, J. Hone, K.L. Shepard, (2010)Google Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Mansoureh Pashangpour
    • 1
  • Zargham Bagheri
    • 1
  • Vahid Ghaffari
    • 2
  1. 1.Department of ScienceIslamic Azad UniversityTehranIran
  2. 2.Islamic Azad UniversityTehranIran

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