Abstract
We make use of first-principles calculations, based on the density functional theory (DFT), to investigate the alterations at the structural, energetic, electronic and magnetic properties of graphene and zigzag graphene nanoribbons (ZGNRs) due to the inclusion of different types of line and punctual defects. For the graphene it is found that the inclusion of defects breaks the translational symmetry of the crystal with drastic changes at its electronic structure, going from semimetallic to semiconductor and metallic. Regarding the magnetic properties, no magnetization is observed for the defective graphene. We also show that the inclusion of defects at ZGNRs is a good way to create and control pronounced peaks at the Fermi level. Furthermore, defective ZGNRs structures show magnetic moment by supercell up to 2.0μ B . For the non defective ZGNRs is observed a switch of the magnetic coupling between opposite ribbon edges from the antiferromagnetic to the ferrimagnetic and ferromagnetic configurations.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Science 306, 666 (2004)
C. Lee, X. Wei, J.W. Kysar, J. Hone, Science 321, 385 (2008)
R.R. Nair, P. Blake, A.N. Grigorenko, K.S. Novoselov, T.J. Booth, T. Stauber, N.M.R. Peres, A.K. Geim, Science 320, 1308 (2008)
X. Ma, H. Zhang, Nanoscale Res. Lett. 8, 440 (2013)
A.H. Castro Neto, F. Guinea, N.M.R. Peres, K.S. Novoselov, A.K. Geim, Rev. Mod. Phys. 81, 109 (2009)
A.K. Geim, K.S. Novoselov, Nat. Mater. 6, 183 (2007)
L.M. Viculis, J.J. Mack, R.B. Kaner, Science 299, 1361 (2003)
K.S. Novoselov, D. Jiang, F. Schedin, T.J. Booth, V.V. Khotkevich, S.V. Morozov, A.K. Geim, Proc. Natl. Acad. Sci. USA 102, 10451 (2005)
A.N. Obraztsov, E.A. Obraztsova, A.V. Tyurnina, A.A. Zolotukhin, Carbon 45, 2017 (2007)
L. Pisani, J.A. Chan, B. Montanari, N.M. Harrison, Phys. Rev. B 75, 064418 (2007)
Y.-W. Son, M.L. Cohen, S.G. Louie, Phys. Rev. Lett. 97, 216803 (2007)
K. Nakada, M. Fujita, G. Dresselhaus, M.S. Dresselhaus, Phys. Rev. B 54, 17954 (1996)
W.Y. Kim, K.S. Kim, Nat. Nanotechnol. 3, 408 (2008)
F. Muñoz-Rojas, J. Fernández-Rossier, J.J. Palacios, Phys. Rev. Lett. 102, 136810 (2009)
J. Baringhaus, M. Ruan, F. Edler, A. Tejeda, M. Sicot, A. Taleb-Ibrahimi, A.-P. Li, Z. Jiang, E.H. Conrad, C. Berger, C. Tegenkamp, W.A. de Heer, Nature 506, 349 (2014)
L. Tapaszto, G. Dobrik, P. Lambin, L.P. Biro, Nat. Nanotech. 3, 397 (2008)
G.Z. Magda, X. Jin, I. Hagymási, P. Vancsó, Z. Osváth, P. Nemes-Incze, C. Hwang, L.P. Biró, L. Tapasztó, Nature 514, 608 (2014)
J. Cai, P. Ruffieux, R. Jaafar, M. Bieri, T. Braun, S. Blankenburg, M. Muoth, A.P. Seitsonen, M. Saleh, X. Feng, K. Müllen, R. Fasel, Nature 466, 470 (2010)
T.H. Vo, M. Shekhirev, D.A. Kunkel, M.D. Morton, E. Berglund, L. Kong, P.M. Wilson, P.A. Dowben, A. Enders, A. Sinitskii, Nat. Commun. 5, 1 (2014)
L. Jiao, X. Wang, G. Diankov, H. Wang, H. Dai, Nat. Nanotechnol. 5, 321 (2010)
J. Yuan, L.-P. Ma, S. Pei, J. Du, Y. Su, W. Ren, H.-M. Cheng, ACS Nano 7, 4233 (2013)
Y.-H. Zhang, K.-G. Zhou, K.-F. Xie, J. Zeng, H.-L. Zhang, Y. Peng, Nanotechnol. 21, 065201 (2010)
H. Hiura, Appl. Surf. Sci. 222, 374 (2004)
B. Xu, J. Yin, Y.D. Xia, X.G. Wan, K. Jiang, Z.G. Liu, Appl. Phys. Lett. 96, 163102 (2010)
D. Ghosh, P. Parida, S.K. Pati, J. Mater. Chem. C 2, 392 (2014)
M. Pelc, L. Chico, A. Ayuela, W. Jaskólski, Phys. Rev. B 87, 165427 (2013)
Q.Q. Dai, Y.F. Zhu, Q. Jiang, J. Phys. Chem. C 117, 4791 (2013)
J. Lahiri, Y. Lin, P. Bozkurt, I.I. Oleynik, M. Batzill, Nat. Nanotechnol. 5, 326 (2010)
J.-H. Chen, G. Autís, N. Alem, F. Gargiulo, A. Gautam, M. Linck, C. Kisielowski, O.V. Yazyev, S.G. Louie, A. Zettl, Phys. Rev. B 89, 121407(R) (2014)
Y. Li, R.-Q. Zhang, Z. Lin, M.A.V. Hove, Nanoscale 4, 2580 (2012)
W. Zhou, X. Zou, S. Najmaei, Z. Liu, Y. Shi, J. Kong, J. Lou, P.M. Ajayan, B.I. Yakobson, J.-C. Idrobo, Nano Lett. 13, 2615 (2013)
A.R. Botello-Méndez, X. Declerck, M. Terrones, H. Terronesa, J.-C. Charliera, Nanoscale 3, 2868 (2011)
M.M. Ugeda, I. Brihuega, F. Hiebel, P. Mallet, J.-Y. Veuillen, J.M.G. Rodríguez, F. Ynduráin, Phys. Rev. B 85, 121402(R) (2012)
Y. Liu, X. Zou, B.I. Yakobson, ACS Nano 6, 7053 (2012)
D. Sanchez-Portal, P. Ordejon, E. Artacho, J.M. Soler, Int. J. Quantum Chem. 65, 435 (1997)
J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, B864 (1964)
W. Kohn, L. Sham, Phys. Rev. Lett. 140, A1133 (1965)
J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
N. Troullier, J. Martins, Phys. Rev. B 43, 1993 (1991)
L. Kleinman, M. Bylander, Phys. Rev. Lett. 48, 1425 (1982)
S.S. Alexandre, H. Chacham, R.W. Nunes, Phys. Rev. B 63, 045402 (2001)
S. Azevedo, M.S. Mazzoni, R.W. Nunes, H. Chacham, Phys. Rev. B 70, 205412 (2004)
J. Kotakoski, A.V. Krasheninnikov, U. Kaiser, J.C. Meyer, Phys. Rev. Lett. 106, 105505 (2011)
L. Feng, X. Lin, L. Meng, J.-C. Nie, J. Ni, L. He, Appl. Phys. Lett. 101, 113113 (2012)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Guerra, T., Azevedo, S. & Machado, M. Defective graphene and nanoribbons: electronic, magnetic and structural properties. Eur. Phys. J. B 89, 58 (2016). https://doi.org/10.1140/epjb/e2016-60932-x
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2016-60932-x