Ab initio Molecular Orbital Study of Water Absorption and Hydrolysis of Chemical Vapor Deposited SiOF Films II

概要

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In part 1, we reported the mechanism of water absorption and hydrolysis of SiOF films theoretically using the ab initio molecular orbital (MO) method with small SiF_n(OH)_<4-n> (n = 0-3) tetrahedral model clusters. It was revealed that the multiple F-substituted Si atoms had a higher reactivity against both OH^- and H_2O than Si atoms with one or no Si-F bonding. Also, defect sites such as non bridging oxygens (NBOs) and free spaces around Si-F bonding were proved to promote the hydrolysis and successive water adsorption. The structure required to initiate the hydrolysis reaction was the multiple F-substituted Si, in particular, = SiF_2. In part 2, we attempt to show the possibility of suppressing the formation of = SiF_2. The results of a Monte Carlo investigation corresponding to such as an F-ion implantation into SiO_2 suggested the possibility of achieving higher doping of F with suppression of the formation of SinF_x by modulating the probability of F substitution into SiO_2.
社団法人応用物理学会の論文
1997-04-30