Theoretical study of effect of nickel and gold impurities on electronic properties of graphene using Density functional theory

Document Type : Full length research Paper

Authors

1 Young Researchers and Elites club, Science and Research Branch, Islamic Azad University, Tehran, Iran

2 Department of physics,Alzahra University

Abstract

In this paper, we calculated the electronic properties of graphene in the presence and absence of the gold and nickelatoms using the density functional theory. The electronic structure, density of states, stability, band gap and spin polarization are studied. Our calculation is performed with SIESTA software. For this reason, we used local density approximation (LDA) and generalized gradient approximation (GGA) to calculate the exchange-correlation potential. The results show that the stability and spin polarization increase while the band gap decrease when the size of graphene increases. Graphene layer doesn’t have any spin polarization but in the presence of impurity, it shows the spin polarization depends on the gold and nickel impurities location. Also gold and nickel impurities defer the flatness of surface. The is hybridization between H(s) with C(p) ingraphene with impurities of gold and nickeland hybridization between Au(d) and Ni(d) with C(p) orbitals.

Keywords

References

[1] A.K. Geim, K.S. Novoselov, The rise of graphene, Nature Materials 6 (2007) 183-191.
[2] K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, et al., Electric Field Efect in Atomically Thin Carbon Filsm, Science 306 (2004) 666-669.
[3] K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, M.I. katsnelson, I.V. Grigorieva, et al., Two-dimensional gas of massless Direct fermions in graphene, Nature 438 (2005) 197-200.
 
[4] M.W.C. Dharma-Wardana, M.Z. Zgierski, Magnetism and structure at vacant lattice sites in graphene, Physica E 41 (2008) 80-83.
 
[5] S. Rumyantsev, G. Liu, M. Shur, R.A. Potyrailo, A. Balandin, Selective Gas Sensing with a single Pristine Graphene Transistor, Nano Letters 12(2012) 2294-2298.
 
[6] A.H. CastroNeto, F. Guinea, N.M.R. Peres, K.S. Novoselov, A.K. Geim, The electronic properties of graphene, Reviews of Modern Physics 81 (2009)109-162.
 
[7] M.S. José, A. Emilio, D.G. Julian, G. Alberto, J. Javier ,O. Pablo, et al., The SIESTA method for ab initio order- N materials simulation, Condensed Matter 14 (2002) 2745.
[8] J.P. Perdew, Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B 45 (1992) 13244.
[9] N. Troullier, J.L. Martins, Effiecient Pseudopotentials for plane-wave calculations, Physical Review B 43 (1991), 1993-2006.
Journal of Research on Many-body Systems
Volume 9, Issue 1
فصل بهار
May 2019
Pages 25-32

Files

History

  • Receive Date: 13 November 2017
  • Revise Date: 17 February 2019
  • Accept Date: 16 March 2019

Share

How to cite

Statistics