Molecular-dynamics study of the Staebler-Wronski Effect in hydrogenated amorphous silicon using large supercells

Hydrogenated amorphous silicon is a semiconductor which has many practical device applications. However, it is known that in this material, there is a "Staebler-Wronski (SW) Effect," which is a light-induced degradation. The effort to understand the source of the SW Effect has continued for two decades. Numerous theories and experiments have been published about the SW Effect, but its exact cause is not known. A fundamental problem is to understand the role hydrogen plays in the SW Effect. In this thesis, the molecular dynamics technique is used to study the bond breaking model of the SW Effect and to explore the role hydrogen plays in this effect. Large (224 and 231 atom) supercells, prepared by an ab-initio technique, are used. The molecular dynamics calculations are performed using a semi-empirical total energy functional. This work is an extension of the work of Park and Myles to large supercells.