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metadata.dc.type: Artigo de Periódico
Título : Hydrogen role on the properties of amorphous silicon nitride
Otros títulos : Journal of Applied Physics
Autor : Mota, F. de Brito
Justo, J. F.
Fazzio, A.
metadata.dc.creator: Mota, F. de Brito
Justo, J. F.
Fazzio, A.
Resumen : 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.
Palabras clave : silicon compounds
amorphous state
noncrystalline structure
hydrogen
ab initio calculations
Monte Carlo methods
dangling bonds
potential energy functions
URI : http://www.repositorio.ufba.br/ri/handle/ri/7978
Fecha de publicación : 15-ago-1999
Aparece en las colecciones: Artigo Publicado em Periódico (FIS)

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