Within the framework of the density functional theory and the pseudopotential method,the electronic structure calculations of the“metal-Si(100)”systems with Li,Be and Al as metal coverings of one to four monolayers(...Within the framework of the density functional theory and the pseudopotential method,the electronic structure calculations of the“metal-Si(100)”systems with Li,Be and Al as metal coverings of one to four monolayers(ML)thickness,were carried out.Calculations showed that band gaps of 1.02 eV,0.98 eV and 0.5 eV,respectively,appear in the densities of electronic states when the thickness of Li,Be and Al coverings is one ML.These gaps disappear with increasing thickness of the metal layers:first in the Li-Si system(for two ML),then in the Al-Si system(for three ML)and then in the Be-Si system(for four ML).This behavior of the band gap can be explained by the passivation of the substrate surface states and the peculiarities of the electronic structure of the adsorbed metals.In common the results can be interpreted as describing the possibility of the formation of a two-dimensional silicide with semiconducting properties in Li-Si(100),Be-Si(100)and Al-Si(100)systems.展开更多
Growth of nano Si and Al wires on the Si(100) surfaces is investigated by computer simulation, including the anisotropic diffusion and the anisotropic sticking. The diffusion rates along and across the substrate dimer...Growth of nano Si and Al wires on the Si(100) surfaces is investigated by computer simulation, including the anisotropic diffusion and the anisotropic sticking. The diffusion rates along and across the substrate dimer rows are different, so are the sticking probabilities of an adatom, at the end sites of existing islands or the side sites. Both one\|dimensional wires of Si and Al are perpendicular to the dimer rows of the substrate, though the diffusion of Si adatoms is contrary to that of Al adatoms, i.e. Si adatoms diffuse faster along the dimer rows while Al adatoms faster across the dimer rows. The simulation results also show that the shape anisotropy of islands is due to the sticking anisotropy rather than the diffusion anisotropy, which is in agreement with the experiments.展开更多
文摘Within the framework of the density functional theory and the pseudopotential method,the electronic structure calculations of the“metal-Si(100)”systems with Li,Be and Al as metal coverings of one to four monolayers(ML)thickness,were carried out.Calculations showed that band gaps of 1.02 eV,0.98 eV and 0.5 eV,respectively,appear in the densities of electronic states when the thickness of Li,Be and Al coverings is one ML.These gaps disappear with increasing thickness of the metal layers:first in the Li-Si system(for two ML),then in the Al-Si system(for three ML)and then in the Be-Si system(for four ML).This behavior of the band gap can be explained by the passivation of the substrate surface states and the peculiarities of the electronic structure of the adsorbed metals.In common the results can be interpreted as describing the possibility of the formation of a two-dimensional silicide with semiconducting properties in Li-Si(100),Be-Si(100)and Al-Si(100)systems.
基金Project Supported by National Natural Science Foundation of China Under Grant !No.4 9672 0 95Natural ScienceFoundation of Zh
文摘Growth of nano Si and Al wires on the Si(100) surfaces is investigated by computer simulation, including the anisotropic diffusion and the anisotropic sticking. The diffusion rates along and across the substrate dimer rows are different, so are the sticking probabilities of an adatom, at the end sites of existing islands or the side sites. Both one\|dimensional wires of Si and Al are perpendicular to the dimer rows of the substrate, though the diffusion of Si adatoms is contrary to that of Al adatoms, i.e. Si adatoms diffuse faster along the dimer rows while Al adatoms faster across the dimer rows. The simulation results also show that the shape anisotropy of islands is due to the sticking anisotropy rather than the diffusion anisotropy, which is in agreement with the experiments.
