TY - JOUR
T1 - Atomic structure of SiO2 at SiO2/Si interfaces
AU - Hirose, K.
AU - Nohira, H.
AU - Sakano, K.
AU - Hattori, T.
N1 - Funding Information:
We are grateful to H. Adachi and M. Uda for providing us the DV-Xα code. We also thank M. Tajima and S. Ohnishi for their continuous encouragement and thank M. Katayama for supplying the Si wafers we used. This work was partially supported by the Ministry of Education, Science, Sports and Culture through a 1996–1998 grant-in-aid for Scientific Research (B) (No. 08455023) and a 1998–2000 grant-in-aid for Scientific Research (B) (No. 10450020).
PY - 2000/10/9
Y1 - 2000/10/9
N2 - The valence-band and O 2s core-level spectra of ultrathin (about 1 nm) SiO2 layers formed in the initial stages of the oxidation of Si(100) substrates were measured by high-resolution X-ray photoelectron spectroscopy (XPS), and the energy difference between the bonding states in the valence-band and the core-level was found to be larger than the corresponding difference for the bulk SiO2. The energy difference between the top of the valence-band and the core-level was also found to be larger than that for the bulk SiO2. From the first-principle molecular orbital (MO) calculations for SiO2 model clusters, (Si5O16H12), it was concluded that the atomic structure of SiO2 at the SiO2/Si interfaces is characterized by a narrow intertetrahedral bond angle, about 135°.
AB - The valence-band and O 2s core-level spectra of ultrathin (about 1 nm) SiO2 layers formed in the initial stages of the oxidation of Si(100) substrates were measured by high-resolution X-ray photoelectron spectroscopy (XPS), and the energy difference between the bonding states in the valence-band and the core-level was found to be larger than the corresponding difference for the bulk SiO2. The energy difference between the top of the valence-band and the core-level was also found to be larger than that for the bulk SiO2. From the first-principle molecular orbital (MO) calculations for SiO2 model clusters, (Si5O16H12), it was concluded that the atomic structure of SiO2 at the SiO2/Si interfaces is characterized by a narrow intertetrahedral bond angle, about 135°.
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U2 - 10.1016/S0169-4332(00)00469-4
DO - 10.1016/S0169-4332(00)00469-4
M3 - Article
AN - SCOPUS:0034301163
VL - 166
SP - 455
EP - 459
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
IS - 1
ER -