Abstract
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.
Highlights
Chemical substitutions on layered materials are capable of band structure tailoring which could lead to significant modifications of the properties of pristine lattices through very strong host-guest multi-orbital hybridizations
The silicon-carbide nanosheets are successfully synthesized by a catalyst-free carbothermal method and post-sonication process [15], in which the AFM measurements show the average thickness of ∼2–3 nm and size of ∼2 μm
Our investigation of the diverse properties of carbon-substituted silicene is based on density functional theory using VASP codes [16, 17]
Summary
Chemical substitutions on layered materials are capable of band structure tailoring which could lead to significant modifications of the properties of pristine lattices through very strong host-guest multi-orbital hybridizations. With the use of modern experimental growth techniques, ternary and binary compounds, which are characterized by BxCyNz, have been successfully synthesized for three-dimensional (3D) bulk systems [1, 2], two-dimensional (2D) layers [3], one-dimensional (1D) cylindrical nanotubes [4], 1D nanoribbons [5], and zero-dimensional (0D) quantum dots [6] Their geometric structures vary from three to zero dimensions, as observed in carbon-related systems [7, 8]. Using high-performance experimental techniques, it may be difficult to manipulate the ratio between the C/Si atoms Such non-monoelement condensed-matter systems have been predicted or found to exhibit the observable energy gaps or belong to specific semiconductors. The silicon-carbide nanosheets are successfully synthesized by a catalyst-free carbothermal method and post-sonication process [15], in which the AFM measurements show the average thickness of ∼2–3 nm and size of ∼2 μm
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