Abstract
This dissertation presents a systematic study of the essential properties of boron- /carbon-/nitrogen-substituted silicenes using first-principle calculations. Four types of typical guest atom substitution configurations are performed to investigate the geometric, magnetic, and electronic properties which are very sensitive to the kind, concentration, and configuration of guest atoms. After the thorough analyses, the multi or single-orbital hybridization and magnetic features can be explained by the buckling/planar honeycomb lattices, the atom-dominated energy bands, the spatial charge density, the spin density distribution, and the atom- & orbital-projected density of states. While boron-substituted silicene compounds exhibit the p-type phenomena, all the carbon cases belong to the finite- or zero gap-semiconductors. Especially, compared with the carbon- and boron-related ones, only the nitrogen-substituted silicene systems demonstrate the ferromagnetic spin configurations. The comparisons among boron-, carbon-, and nitrogen-substituted silicenes are very useful to fully understand the diverse properties and the relation between VASP and the tight-binding model is worthy of detailed discussions. Furthermore, based on a similar manner, a thorough study of full B-/C-/N-substituted germanenes has also discussed in detailed results in appendix section.
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