||Rich essential properties of boron-/carbon-/nitrogen-substituted silicenes
||Rich essential properties of boron-/carbon-/nitrogen-substituted silicenes
||Department of Physics
||Duong Pham Hai
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.
1 Introduction 1
2 Diverse properties of carbon-substituted silicones 6
2.1 Introduction 6
2.2 Computational details 8
2.3 Results and discussions 9
2.3.1 Geometric structures 9
2.3.2 Band structure tailoring of carbon-substituted silicene systems 12
2.3.3 Spatial charge density distributions 20
2.3.4 Density of states 23
2.4 Concluding 26
3 Unusual features of nitrogen substitutions in silicene 29
3.1 Introduction 29
3.2 Computational details 31
3.3 Results and Discussion 32
3.3.1 Geometric structures 32
3.3.2 Electronic band structures 33
3.3.3 Spatial charge density and spin density distributions 39
3.3.4 Density of states 45
3.4 Concluding Remarks 48
4 Rich p-type-doping phenomena in boron-substituted silicene systems 50
4.1 Introduction 50
4.2 Method of calculations 52
4.3 Results and Discussion 53
4.3.1 Geometric structures and electronic band structures 53
4.3.2 Spatial distribution of charge density 62
4.3.3 Density of states 64
4.4 Concluding Remarks 68
5 Summary 69
6 Appendix 73
6.1 Rich essential properties of boron, carbon, and nitrogen substituted germanenes 73
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