Diversified properties of carbon substitutions in silicene

TL;DR

This study develops a first-principles theoretical framework to analyze how carbon substitution affects the electronic and magnetic properties of silicene, revealing diverse behaviors in 2D silicon-carbon compounds.

Contribution

It introduces a comprehensive first-principles approach to investigate the properties of carbon-doped silicene, highlighting the effects of atom concentration and arrangement.

Findings

Binary silicon-carbon compounds are semiconductors with modified Dirac cones.

Van Hove singularities and magnetic moments are sensitive to carbon atom distribution.

Distinct π and σ bonding characteristics are identified.

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.