Revista mexicana de física
versão impressa ISSN 0035-001X
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 doped model. On the other hand, it was concluded that the presence of a germanium vacancy leads to structural instability of the Ge11C12N12 system. A semiconductor-metal transition was detected when N is incorporated in the Ge12C12H12 system; band gap energies of 2.34 and 0.17 eV were estimated for un-doped an N doped models, respectively. Furthermore, the incorporation of a carbon antisite (Nc) leads to a strong increase of polarity, changing form ionic to covalent.
Palavras-chave : Germanium carbide; DFT theory.