Journal of Molecular Modeling

, Volume 19, Issue 5, pp 2043–2048

Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires

  • Alejandro Trejo
  • José Luis Cuevas
  • Fernando Salazar
  • Eliel Carvajal
  • Miguel Cruz-Irisson
Original Paper

DOI: 10.1007/s00894-012-1605-y

Cite this article as:
Trejo, A., Cuevas, J.L., Salazar, F. et al. J Mol Model (2013) 19: 2043. doi:10.1007/s00894-012-1605-y
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Abstract

The electronic band structure and electronic density of states of cubic SiC nanowires (SiCNWs) in the directions [001], [111], and [112] were studied by means of Density Functional Theory (DFT) based on the generalized gradient approximation and the supercell technique. The surface dangling bonds were passivated using hydrogen (H) atoms and OH radicals in order to study the effects of this passivation on the electronic states of the SiCNWs. The calculations show a clear dependence of the electronic properties of the SiCNWs on the quantum confinement, orientation, and chemical passivation of the surface. In general, surface passivation with either H or OH radicals removes the dangling bond states from the band gap, and OH saturation appears to produce a smaller band gap than H passivation. An analysis of the atom-resolved density of states showed that there is substantial charge transfer between the Si and O atoms in the OH-terminated case, which reduces the band gap compared to the H-terminated case, in which charge transfer mainly occurs between the Si and C atoms.

Keywords

NanowiresSilicon carbideDFTSurface passivation

Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Alejandro Trejo
    • 1
  • José Luis Cuevas
    • 1
  • Fernando Salazar
    • 1
  • Eliel Carvajal
    • 1
  • Miguel Cruz-Irisson
    • 1
  1. 1.Instituto Politécnico NacionalESIME-CulhuacanMexico CityMexico