Abstract
The electronic structures of crystalline and amorphous Si are examined via the tight-binding method. A new tight-binding Hamiltonian, fit to experiment and to the pseudopotential band structure of quartz, is used to calculate densities of states for both quartz and an Si Bethe lattice. These are shown to compare favorably with x-ray photoemission spectra of quartz and amorphous Si. The computational results are analyzed qualitatively using the bond-orbital approach. For both crystalline and amorphous Si it is suggested that oxygen character in the lower conduction bands may be necessary to account for the large gap. Local symmetries of the lone-pair-like bands of possible relevance to the optical properties are discussed.
- Received 29 May 1979
DOI:https://doi.org/10.1103/PhysRevB.20.5228
©1979 American Physical Society