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Theoretical study of the gradual chemical transition at the Si‐SiO 2 interface
Author(s) -
Hübner K.,
Klinkenberg E.D.,
Stern A.
Publication year - 1986
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221350204
Subject(s) - scattering , tetrahedron , oxygen , crystallography , chemical bond , oxygen atom , cluster (spacecraft) , materials science , silicon , chemistry , molecular physics , molecule , physics , optics , organic chemistry , programming language , computer science , metallurgy
Ball‐and‐sticks cluster models for the Si(111)–SiO 2 and the Si(100)–SiO 2 interregion are built. Oxygen constituents are represented by model elements realized with the help of cardan links, which permit a variable oxygen bridging angle already during the building procedure. The atomic positions are refined by means of a modified Keating potential. The numerical analysis indicates that the width of the chemical transition between Si and SiO 3 has a value of approximately 1 nm and also depends on the substrate orientation. The resulting oxygen profile reveals an asymmetric form. The calculated distribution of the elastic energy has a maximum at a distance of 0.6 nm from the Si surface and is mainly caused by rings with less than six members. The resulting structure of the transition region supports the random‐bonding model for the statistical distribution of its tetrahedral Si‐Si y O 4– y constituents ( y = 0,…, 4). Theoretical scattering data permit to compare the model structures with corresponding results of X‐ray scattering experiments.