Density functional theory B3LYP method is used to investigate the growth mechanism of atomic layer deposition (ALD) of ZnS on the silicon surfaces. The ALD process is designed as two H2S half-reactions. Both the diethylzinc (DEZn) and the H2S half-reactions proceed through a C2H6 elimination mechanism. By comparison with the reactions on silicon surfaces with single and double �SH sites, we find that the existence of neighboring �SH can facilitate the adsorption of precursors and lower the activation barrier. This indicates the reactions on silicon surfaces with double �SH sites are energetically more favorable. In addition, calculations show that the DEZn half-reaction is more favorable as compared to the H2S half-reaction.

Growth mechanism of atomic layer deposition of ZnS thin films: A density functional theory study

243rd National Meeting (2012)

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