The structural characteristics of amorphous material were investigated by means of molecular dynamics calculations; using the Tersoff interatomic potential. It was confirmed that the computer-generated atomic configurations reproduced well the experimentally observed structural and dynamic properties of amorphous material. The networks contained 2 types of structural defect. These were 3-fold coordinated Si atoms (dangling bonds) and 5-fold coordinated atoms (floating bonds). The average bond-length increased with the coordination number. The bond angles were distributed around 120° for 3-fold coordinations; thus suggesting the existence of atomic clusters which were constructed by sp2 bonding. There were peaks at about 60° and 90° for 5-fold coordinated atoms. Partial radial distribution functions revealed that the floating bonds had a tendency to cluster in the amorphous network.

Molecular-Dynamics Study of the Atomistic Structures of Amorphous Silicon. M.Ishimaru: Journal of Physics - Condensed Matter, 2001, 13[19], 4181-9