Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen

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

Abstracts

EN

We investigate theoretically the electronic properties of graphene functionalized with nitrogen and boron atoms substituted into the graphene monolayer. Our study is based on the ab initio calculations in the framework of the density functional theory. We predict the dependence of the energy band gap, binding energy per atom, and the shift of the Fermi level on the concentration of dopants. Moreover, we examine the influence of the distribution of B/N atoms on the specified properties.

Keywords

EN

73.22.Pr; 61.48.Gh; 81.05.ue

Discipline

• 61.48.Gh: Structure of graphene
• 73.22.Pr: Electronic structure of graphene
• 81.05.ue: Graphene(for structure of graphene, see 61.48.Gh; for phonons in graphene, see 63.22.Rc; for thermal properties, see 65.80.Ck; for graphene films, see 68.65.Pq; for electronic transport, see 72.80.Vp; for electronic structure, see 73.22.Pr; for optical properties, see 78.67.Wj)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 6
• Pages: 1087-1089

Dates

published

2012-12

Contributors

author

M. Woińska

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

author

K. Milowska

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

author

J. Majewski

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

References

• 1. A.K. Geim, K.S. Novoselov, Nat. Mater. 6, 183 (2007)
• 2. L.S. Panchakarla, K.S. Subrahmanyam, S.K. Saha, A. Govindaraj, H.R. Krishnamurthy, U.V. Waghmare, C.N.R. Rao, Adv. Mater. 21, 4726 (2009)
• 3. P. Hohenberg, W. Kohn, Phys. Rev. 136, 864 (1964)
• 4. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
• 5. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 6. D. Sanchez-Portal, P. Ordejon, E. Artacho, J.M. Soler, Int. J. Quantum Chem. 65, 453 (1997)
• 7. J.M. Soler, E. Artacho, J. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, J. Phys., Condens. Matter 14, 2745 (2002)
• 8. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
• 9. L. Kleinman, D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982)
• 10. J.M. García-Lastra, Phys. Rev. B 82, 235418 (2010)

Identifiers

DOI

10.12693/APhysPolA.122.1087