Abstract
Ab initio density functional theory calculations have been used to investigate the carbon nanotube-based P–N, N–P–N and P–N–P junctions. For this purpose, we have used a zigzag (5, 0) carbon nanotube and some of it’s derivatives, obtained by manually replacing carbon atoms with doping elements like B, N, Ge and Sn. To characterize the stability and electrical functionality of these structures, different quantum mechanical parameters such as Gibbs free energy, energy gap, dipole moment and density of states have been investigated. The obtained results indicate that the doping mechanism implemented for these structure designs, are highly promising for high speed diodes applications.
Similar content being viewed by others
References
A Javey, J Gue, Q Wian, M Lundstrom and H Dai Nature 424 654 (2003).
J Y Park Nanotechnology 18 095202 (2007).
L Castro PhD thesis (University of British Colombia, Canada) (2007).
R H Xie, G W Bryant, J Zhao, V H Smith, A D Carlo and A Pecchia Phys. Rev. Lett. 90 206602 (2003).
O Stephane et al. Science 266 1683 (1994).
M Terrones et al. Mater. Today 7 30 (2004).
F Buonocore Philos. Mag. 87 1097 (2005).
R Arenal B–C–N Nanotubes and Related Nanostructures (ed.) Y Khin (New York: Springer) (2009).
C S Yeung, Y K Chen and Y A Wang J. Nanotechnol. 2010 801789 (2010).
D Qian Nanotechnology and Nanomaterials (ed.) N Lupu (Croatia: Intech Europe) (2010).
J Xie, U Zheng, Sh Liu, G Cao and X Zhao J. Mater. Sci. Technol. 28 275 (2012).
A Caballero, J Morales and L Sánchez Electrochem. Solid-State Lett. 8 A464 (2005).
A Aviram and M A Ranter Chem. Phys. Lett. 29 277 (1974).
V Mujica, M A Ranter and A Nitzan Chem. Phys. 281 147 (2002).
ZW Sieh et al. Phys. Rev. B 51 11229 (1995).
T I Kamins, X Li, R S Williams and X Liu Nano lett. 4 503 (2004).
M Frisch GAUSSIAN 98. Gaussian inc. (1998).
A D Becke J. Chem. Phys. 98 5648 (1993).
W Kohn and L J Sham Phys. Rev. 140 A1133 (1965).
S Azevedo and R De Paiva Europhys. Lett. 75 126 (2006).
A E Reed, L A Curtiss and F Weinhold Chem. Rev. 88 899 (1988).
Ch Biswas, S Y Lee, Th H Ly, A Ghosh, Q N Dang and Y H Lee ACS Nano 5 9817 (2011).
H Sabzyan and M R Noorbala J. Mol. Struct. theochem 626 143 (2003).
K Oyaizu, T Iwasaki, Y Tsukahara and E Tsuchida Macromolecules 37 1257 (2004).
H Sabzyan and H Nikoofard Chem. Phys. 306 105 (2004).
A H Safarpour, S M Hashemianzadeh and A Kasaeian J. Mol. Model 14 315 (2008).
N O Boyle GaussSum 3.0. http://www.gausssum.sf.net (2006).
S S Olthof PhD Thesis (University of Dresden, Germany) (2010).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Kamalian, M., Jalili, Y.S. & Abbasi, A. Density functional theory calculations of the carbon nanotube based P–N junction by substitution of carbon atoms with B, N, Ge and Sn. Indian J Phys 89, 663–669 (2015). https://doi.org/10.1007/s12648-014-0631-2
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12648-014-0631-2