Abstract

CHIGO ANOTA, Ernesto. Análisis por simulación molecular de las propiedades electrónicas de la hoja de SnC hexagonal. Superf. vacío [online]. 2011, vol.24, n.1, pp.9-13. ISSN 1665-3521.

Through first principles calculations based on the Density Functional Theory (DFT) at the level of LDA (PWC) the electronic properties of un-doped and nitrogen doped germanium carbide sheets (GeC) were studied. The effect of structural vacancies on the electronic properties of the proposed models was investigated. It was found that the optimal geometry of the GeC sheet is planar, same is true for the nitrogen un- doped model. In addition, calculations show a transition semiconductor (Sn₁₂C₁₂H₁₂)-conductor (Sn₁₂C₁₁NH₁₂)-semimetal (for others) due to the incorporation of N in the sheet, producing values of band gap of 2.07 eV for the model is not doped up 0.14 eV for when there is a vacancy in Ge. Furthermore, the incorporation of a carbon antisite (N_C) leads to a strong increase of polarity, changing form ionic to covalent.

Keywords : Tin carbide; DFT theory.

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