The reason why thin-film silicon grows layer by layer in plasma-enhanced chemical vapor deposition

Scientific Reports
Takuya KuwaharaMomoji Kubo

Abstract

Thin-film Si grows layer by layer on Si(001)-(2 × 1):H in plasma-enhanced chemical vapor deposition. Here we investigate the reason why this occurs by using quantum chemical molecular dynamics and density functional theory calculations. We propose a dangling bond (DB) diffusion model as an alternative to the SiH3 diffusion model, which is in conflict with first-principles calculation results and does not match the experimental evidence. In our model, DBs diffuse rapidly along an upper layer consisting of Si-H3 sites, and then migrate from the upper layer to a lower layer consisting of Si-H sites. The subsequently incident SiH3 radical is then adsorbed onto the DB in the lower layer, producing two-dimensional growth. We find that DB diffusion appears analogous to H diffusion and can explain the reason why the layer-by-layer growth occurs.

References

Apr 18, 1997·Science·Z Zhang, M G Lagally
Jun 15, 1992·Physical Review. B, Condensed Matter·M Weinert, J W Davenport
Feb 15, 1993·Physical Review. B, Condensed Matter·G Ganguly, A Matsuda
Dec 31, 2005·Physical Review Letters·Mayur S ValipaDimitrios Maroudas

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Methods Mentioned

BETA
atomic force microscopy
AFM

Software Mentioned

DMol
DFTB
SCC

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