Diversified properties of carbon substitutions in silicene

Abstract

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 the multi-orbital hybridizations [spin configurations] are thoroughly identified from the optimal honeycomb lattices, the atom-dominated energy spectra, and the spatial charge density distributions. The atom and orbital-decomposed van Hove singularities [the net magnetic moments], being very sensitive to the concentration and arrangements of guest atoms. All the binary 2D silicon-carbon compounds belong to the finite- or zero-gap semiconductors, corresponding to the thoroughly/strongly/slightly modified Dirac-cone structures near the Fermi level. Additionally, there are frequent {\pi} and {\sigma} band crossings, but less anti-crossing behaviors. Apparently, our results indicate the well-defined {\pi} and {\sigma} bondings.