Abstract
In this work, we apply first-principles methods to investigate the stability and electronic structure of BC4N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 Å, or cut and bent to form nanocones, with 60∘ and 120∘ disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B–N and C–C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D 2 law. The results show that the 60∘ disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene.
Similar content being viewed by others
References
S. Iijima, Nature (London) 354, 56 (1991)
N. Hamada, S. Sawada, A. Oshiyama, Phys. Rev. Lett. 8, 1579 (1992)
X. Blase, A. Rubio, S.G. Louie, M.L. Cohen, Europhys. Lett. 28, 335 (1994)
A.R. Badzian, T. Niemyski, S. Appenheimer, E. Olkusnik, in Proc. Int. Conf. Chemical Vapor Deposition, vol. 3, ed. by F.A. Glaski (American Nuclear Society, Hinsdale, 1972)
J. Kouvetai, T. Sasaki, C. Shen, R. Hagiwara, M. Lerner, K.M. Krisnan, N. Bartlett, Synth. Met. 34, 1 (1989)
I. Caretti, J.M. Albella, I. Jiménez, Diam. Relat. Mater. 16, 63 (2006)
I. Caretti, R. Torres, R. Gago, A.R. Landa-Cánovas, I. Jiménez, Chem. Mater. 22, 1949 (2010)
Z.M. Liu, Y. Zhu, Z.Q. Yang, J. Chem. Phys. 134, 074708 (2011)
K. Kalyan, D. Jagadeesan, M. Upadhyay-Kahaly, U.V. Waghmare, S.K. Pati, M. Eswaramoorthy, C.N.R. Rao, J. Mater. Chem. 18, 83 (2008)
X. Luo, Z. Liu, J. He, B. Xu, D. Yu, H.-T. Wang, Y. Tian, J. Appl. Phys. 105, 043509 (2009)
M. Ge, K. Sattler, Appl. Phys. Lett. 64, 710 (1994)
M. Ge, K. Sattler, Chem. Phys. Lett. 220, 192 (1994)
L.R. Baylor, V.I. Merkulov, E.D. Ellis, M.A. Guillorn, D.H. Lowndes, A.V. Melechko, M.L. Simpson, J.H. Whealton, J. Appl. Phys. 91, 4602 (2002)
K.A. Dean, B.R. Chamala, J. Appl. Phys. 85, 3832 (1999)
I. Suarez-Martinez, M. Monthioux, C.P.J. Ewels, J. Nanosci. Nanotechnol. 9, 1 (2009)
M. Yudasaka, S. Iijima, V.H. Crespi, Top. Appl. Phys. 111, 605 (2008)
O.A. Shenderova, B.L. Lawson, D. Areshkin, D.W. Brenner, Nanotechnology 12, 191 (2001)
R. Majidi, K.G. Tabrizi, Physica B 405, 2144 (2010)
X. Yu, M. Tverdal, S. Raaen, G. Helgesen, K.D. Knudsen, Appl. Surf. Sci. 255, 1906 (2008)
W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
D. Sanchez-Portal, P. Ordejon, E. Artacho, J.M. Soler, Int. J. Quant. Chem. 65, 453 (1997)
N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
L. Kleinman, D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982)
J.P. Perdew, K. Burke, M. Enrzerhof, Phys. Rev. Lett. 77, 3865 (1996)
S. Azevedo, Phys. Lett. A 351, 109 (2006)
M.S.C. Mazzoni, R.W. Nunes, S. Azevedo, H. Chacham, Phys. Rev. B 73, 073108 (2006)
S. Azevedo, M.S.C. Mazzoni, R.W. Nunes, H. Chacham, Phys. Rev. B 70, 205412 (2004)
M. Matos, S. Azevedo, J.R. Kaschny, Solid State Commun. 149, 222 (2009)
S. Azevedo, Phys. Lett. A 351, 109 (2006)
H. Chacham, Phys. Rev. B 73, 073108 (2006)
Ci. Lijie, L. Song, C. Jin, D. Jariwala, D. Wu, Y. Li, A. Srivastava, Z.F. Wang, K. Storr, L. Balicas, F. Liu, P.M. Ajayan, Nat. Mater. 9, 430 (2010)
S. Azevedo, F.B. Mota, Int. J. Quant. Chem. 108, 907 (2006)
M. Machado, P. Piquini, R. Mota, Nanotechnology 16, 302 (2005)
S. Azevedo, R. Paiva, J.R. Kaschny, J. Phys., Condens. Matter 18, 10871 (2006)
D.H. Robertson, W. Brenner, J.W. Mintmire, Phys. Rev. B 45, 12592 (1992)
M. Machado, T. Kar, P. Piquini, Nanotechnology 22, 205706 (2011)
Acknowledgements
The authors would like to thank the substantial support given by CNPq (Conselho Nacional de Desenvolvimento Científico e Tecnológico—Brazil, INCT—Nanomateriais de Carbono, and NanoBioTec during the realization of this work.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Freitas, A., Azevedo, S., Machado, M. et al. First-principles calculations of BC4N nanostructures: stability and electronic structure. Appl. Phys. A 108, 185–193 (2012). https://doi.org/10.1007/s00339-012-6869-7
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00339-012-6869-7