Hydrogen role on the properties of amorphous silicon nitride

Abstract

We have developed an interatomic potential to investigate structural properties of hydrogenated amorphous silicon nitride. The interatomic potential used the Tersoff functional form to describe the Si–Si, Si–N, Si–H, N–H, and H–H interactions. The fitting parameters for all these interactions were found with a set of ab initio and experimental results of the silicon nitride crystalline phase, and of molecules involving hydrogen. We investigated the structural properties of unhydrogenated and hydrogenated amorphous silicon nitride through Monte Carlo simulations. The results show that depending on the nitrogen content, hydrogen has a different chemical preference to bind to either nitrogen or silicon, which is corroborated by experimental findings. Besides, hydrogen incorporation reduced considerably the concentration of undercoordinated atoms in the material, and consequently the concentration of dangling bonds.