APPLICATION OF THE MOLECULAR ORBITAL SELF-CONSISTENT-FIELD METHOD TO THE STUDY OF a-Si

Abstract
The molecular self-consistent-field method (MOSCFM) together with the cluster model has been proved very successfully to obtain electronic properties of solids (1). The MOSCFM is essentially a tight binding LCAOCNDO type of approximation and the use of the cluster model simplifies enormously the computation in systems without symmetries. In this work the MOSCFM is applied to the study of amorphous silicon tetrahedrally coordinated clusters Si8H18, the role of the hydrogen being to saturate the bonds. The energy spectra, band gaps, bond indices and atomic orbital populations are calculated. The results are satisfactory and the method can be easily extended to study the hydrogenated amorphous silicon