摘要
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital hybridizations are thoroughly identified from the optimal honeycomb lattices, the atom-dominated energy spectra, the spatial charge density distributions, and the atom and orbital-decomposed van Hove singularities, being very sensitive to the concentration and arrangements of guest atoms. All the binary two-dimensional 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.
| 原文 | English |
|---|---|
| 文章編號 | 561350 |
| 期刊 | Frontiers in Physics |
| 卷 | 8 |
| DOIs | |
| 出版狀態 | Published - 2020 12月 16 |
All Science Journal Classification (ASJC) codes
- 生物物理學
- 材料科學(雜項)
- 數學物理學
- 一般物理與天文學
- 物理與理論化學
指紋
深入研究「Diverse Properties of Carbon-Substituted Silicenes」主題。共同形成了獨特的指紋。引用此
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