Structural and Electronic Properties of Functionalized Graphene

• Authors: K. Milowska , M. Birowska , J. Majewski
• Languages of publication: EN

Abstracts

EN

In the present paper, we study the effects of functionalization of graphene with simple organic molecules OH, and NH_2, focusing on the stability and band gaps of the structures. We have performed DFT calculations for graphene supercells with various numbers of the attached molecules. We have determined adsorption energies of the functionalized graphene mono- and bilayers, the changes in the geometry, and the band structure. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to graphene and opening of the graphene band gap by functionalization. We have also studied the dependence of the adsorption energies of the functionalized graphene on the density of the adsorbed molecules. Our calculations reveal that the -OH and -NH_2 groups exhibit the strong cohesion to graphene layers. Further, we determine the critical density of the OH fragments which lead to the opening of the band gap. We also show how to engineer the magnitude of the band gap by functionalizing graphene with NH_2 groups of various concentrations.

Keywords

EN

31.15.E-; 61.46.-w; 73.20.At; 73.22.-f

Discipline

• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 31.15.E-: Density-functional theory
• 73.20.At: Surface states, band structure, electron density of states
• 61.46.-w: Structure of nanoscale materials(for thermal properties of nanocrystals and nanotubes, see 65.80.-g; for mechanical properties of nanoscale systems, see 62.25.-g; for electronic transport in nanoscale materials, see 73.63.-b; see also 62.23.-c Structural classes of nanoscale systems; 64.70.Nd Structural transitions in nanoscale materials; for magnetic properties of nanostructures, see 75.75.-c)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 120
• Issue: 5
• Pages: 842-844

Dates

published

2011-11

Contributors

author

K. Milowska

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, PL-00-681 Warszawa, Poland

author

M. Birowska

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, PL-00-681 Warszawa, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, PL-00-681 Warszawa, Poland

References

• 1. S. Park, R.S. Ruoff, Nature Nanotechnol. 4, 217 (2009)
• 2. D. Pacile, J.C. Meyer, A. Fraile Rodrıguez, M. Papagno, C. Gomez-Navarro, R.S. Sundaram, M. Burghard, K. Kern, C. Carbone, U. Kaiser, Carbon 49, 966 (2011)
• 3. J.-A. Yan, M.Y. Chou, Phys. Rev. B 82, 125403 (2010)
• 4. D.W. Boukhvalov, arXiv:1008.4263
• 5. D.W. Boukhvalov, M.I. Katsnelson, arXiv:-1012.3821
• 6. H.B. Su, R.J. Nielsen, A.C.T. van Duin, W.A. Goddard, Phys. Rev. B 75, 134107 (2007)
• 7. K.-J. Huang, D.-J. Niu, X. Liu, Z.-W. Wu, Y. Fan, Y.-F. Chang, Y.-Y. Wu, Electrochim. Acta 56, 2947 (2011)
• 8. P. Hohenberg, W. Kohn, Phys. Rev. 136, 864 (1964)
• 9. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
• 10. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 11. P. Ordejón, E. Artacho, J.M. Soler, Phys. Rev. B 53, R10441 (1996)
• 12. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys., Condens. Matter 14, 2745 (2002)

Identifiers

DOI

10.12693/APhysPolA.120.842