Accession Number:

ADA113561

Title:

Theoretical Models for the Electronic Structure of Hydrogenated Amorphous Silicon II: Three-Center Bonds.

Descriptive Note:

Interim rept.,

Corporate Author:

MASSACHUSETTS INST OF TECH CAMBRIDGE CENTER FOR MATERIALS SCIENCE AND ENGINEERING

Personal Author(s):

Report Date:

1982-03-31

Pagination or Media Count:

25.0

Abstract:

SCF-X alpha-SW molecular-orbital calculations have been carried out for several configurations of hydrogenated silicon clusters in order to determine the contribution of three-center bonding to the electronic structure of hydrogenated amorphous silicon. Three-center bonding of the dissociated molecular hydrogen is shown to stabilize Si-Si bonds over a wide range of Si-Si distances. It can be concluded that hydrogenation can, in principle, saturate all strained as well as dangling bonds in a-Si. The results further indicate that a single hydrogen three-center bond is unlikely in a-SiH alloys.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE