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The theoretical framework, which is built from the first-principles results,is successfully developed for investigating emergent two-dimensional (2D)materials, as it is clearly illustrated by carbon substitution in silicene.Computer coding with the aid of VASP in conjunction with data analysis from themulti-orbital hybridizations [spin configurations] are thoroughly identifiedfrom the optimal honeycomb lattices, the atom-dominated energy spectra, and thespatial charge density distributions. The atom and orbital-decomposed van Hovesingularities [the net magnetic moments], being very sensitive to theconcentration and arrangements of guest atoms. All the binary 2D silicon-carboncompounds belong to the finite- or zero-gap semiconductors, corresponding tothe thoroughly/strongly/slightly modified Dirac-cone structures near the Fermilevel. Additionally, there are frequent {\pi} and {\sigma} band crossings, butless anti-crossing behaviors. Apparently, our results indicate the well-defined{\pi} and {\sigma} bondings.

Diversified properties of carbon substitutions in silicene