We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Reactive molecular dynamic simulations of hydrogenation process of amorphous silicon nitride.
- Authors
Pamungkas, Mauludi Ariesto; Widyaningrum, Anisa; Istiroyah
- Abstract
Hydrogenated amorphous silicon nitride is useful as an anti-reflection coating on solar cells. The addition of hydrogen atoms to amorphous silicon nitride can reduce the dangling bonds that exist on the surface. The objective of this paper is to clarify on the behavior of hydrogen atoms absorbed in silicon nitride during the hydrogenation process at various temperatures. We investigate, in particular, the silicon and hydrogen bonds that are formed by the transfer of electrons from hydrogen to silicon to form Si 1 − , Si 2 − , Si 3 − , and Si 4 − ions. The conversion of Si 1 − ions into Si 2 − ions and then also into Si 3 − and Si 4 − occurs during enhancement of the hydrogen atoms absorbed. Hydrogenated amorphous silicon nitride was stabilized through the passivation of dangling bonds of silicon atoms and nitrogen atoms by the absorbed hydrogen atoms. The passivation was indicated by enhancement of over-coordinated silicon and nitrogen atoms as well as the reduction of under-coordinated silicon and nitrogen atoms. It was found that the thermal energy from high hydrogenation temperature was primarily used by hydrogen atoms to diffuse more and to penetrate deeper into silicon nitride rather than being used for the ionization of silicon atoms. Finally, we stress that these reactive molecular dynamic simulations have led to substantial progress in understanding how hydrogen atoms interact with amorphous silicon nitride during hydrogenation.
- Subjects
SILICON nitride; AMORPHOUS silicon; HYDROGENATED amorphous silicon; DYNAMIC simulation; CHARGE exchange; HYDROGENATION; HYDROGEN atom
- Publication
International Journal of Computational Materials Science & Engineering, 2022, Vol 11, Issue 4, p1
- ISSN
2047-6841
- Publication type
Article
- DOI
10.1142/S2047684122500087