A full dimensional ab initio direct trajectory study on the ionization dynamics of SiH4
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Hiroto Tachikawa
Ab initio MO and direct ab initio trajectory calculations have been applied to the ionization processes of SiH4 in order to shed light on the reaction mechanism of SiH4+ which plays an important role in plasma dry etching processes. The calculations showed that two reaction channels, I and II, were concerned with the decomposition pathways from the vertical ionized state of SiH4. The intermediates for channels I and II were expressed schematically by SiH3+–H and H2–SiH2+, respectively. The lifetime of the intermediate complex in channel I (SiH3+–H) was negligibly short, suggesting that the reaction proceeds via a direct mechanism. On the other hand, the intermediate complex H2–SiH2+ has a longer lifetime than SiH3+–H. 35% of the total available energy was partitioned into the relative translocation energy in channel I, whereas it was 8% in channel II. Vibrational- and rotational-excitation of H2 was found in channel II. The mechanism of decomposition of SiH4+ was discussed on the basis of the theoretical results.
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