2019/12/01 by Hai-Duong Pham, Pham, Hai-Duong, Shih‐Yang Lin +6
Materials Science · Mathematics · #Carbon Nanotubes in Composites #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Graph theory and applications #Graphene research and applications
paper · pdf · doi:10.48550/arxiv.1912.00334
openalex publication_date 2019/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 π and σ band crossings, but less anti-crossing behaviors. Apparently, our results indicate the well-defined π and σ bondings.