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Journal of Nanomaterials
Volume 2014 (2014), Article ID 471351, 7 pages
http://dx.doi.org/10.1155/2014/471351
Research Article

DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

1Instituto Politécnico Nacional, ESIME Culhuacan, Avenida Santa Ana 1000, 04430 Distrito Federal, Mexico
2Instituto Politécnico Nacional, CECyT, No. 8 Narciso Bassols, Avenida de las Granjas 618, 02530 Distrito Federal, Mexico

Received 25 November 2013; Revised 31 January 2014; Accepted 7 February 2014; Published 1 June 2014

Academic Editor: Sun-Hwa Yeon

Copyright © 2014 M. Calvino et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory (DFT) and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase). Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H) atoms and the others gradually replacing pairs of H atoms with oxygen (O) atoms, fluorine (F) atoms, and hydroxide (OH) radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H) per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.