Sub-nano Layers of Li, Be, and Al on the Si(100) Surface: Electronic Structure and Silicide Formation
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.
Keywords:Kohn-Sham method, Pseudopotentials, Si(100) surface, Sub-nano metal layers, Density of states, Two-dimensional silicides, Semiconducting properties
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