Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms

We present a comparative study of the structural properties of three different models for the Si(001)-SiO2 interface. The models are obtained by attaching different crystalline forms of SiO2, such as tridymite and beta-cristobalite, to Si(001). In the case of tridymite, the Si bond-density reduction is accounted for by introducing either dimers or oxygen bridges at the interface, whereas the construction proposed by Ohdomari et al, has been used in the case of beta-cristobalite, The models have been allowed to fully relax within density functional theory. None of the models shows electronic states in the Si gap, Compared to the trydimite models, the longer Si-O bonds found at the interface of the beta-cristobalite derived model suggests that the latter is a higher energy structure.

[1]  Car,et al.  Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study. , 1995, Physical review letters.

[2]  D. R. Hamann,et al.  Pseudopotentials that work: From H to Pu , 1982 .

[3]  Car,et al.  Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study. , 1995, Physical review letters.

[4]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[5]  Lee,et al.  Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. , 1993, Physical review. B, Condensed matter.

[6]  F. J. Himpsel,et al.  Microscopic structure of the SiO 2 /Si interface , 1988 .

[7]  Frank J. Grunthaner,et al.  The localization and crystallographic dependence of Si suboxide species at the SiO2/Si interface , 1987 .

[8]  W. Fowler,et al.  Book reviewThe physics of SiO2 and its interfaces: Edited by S. T. Pantelides, Pergamon, New York, 1978. 488 pp., $38.50 , 1980 .

[9]  Zheng-Hong Lu,et al.  SiO2/Si(100) interface studied by Al Kα x‐ray and synchrotron radiation photoelectron spectroscopy , 1993 .

[10]  Iwao Ohdomari,et al.  Study of the interfacial structure between Si (100) and thermally grown SiO2 using a ball‐and‐spoke model , 1987 .

[11]  Miyamoto,et al.  Atomic and electronic structures of an interface between silicon and beta -cristobalite. , 1990, Physical review. B, Condensed matter.

[12]  I. Ohdomari,et al.  The structural models of the Si/SiO2 interface , 1987 .

[13]  F. Herman,et al.  Electronic structure of defects at Si/SiO2 interfaces , 1981 .

[14]  Lee,et al.  Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. , 1992, Physical review letters.

[15]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[16]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[17]  J. Suehle,et al.  An Experimental Comparison of Measurement Techniques to Extract Si-SiO2 Interface Trap Density , 1992 .