Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9595145 | Surface Science | 2005 | 6 Pages |
Abstract
First-principles total-energy calculations are performed to clarify the reaction mechanisms of O atoms and O2 molecules at SiO2/Si(1Â 0Â 0) interface. The calculated energies reveal that the incorporation of O2 molecules into the substrate dominates the interfacial reaction of the oxidant. The low energy barrier for O2 incorporation (0.2Â eV) corresponds to the hybridization of oxygen-2p orbitals of O2 and the valence band states of the Si substrate, while that for O atom incorporation corresponds to the O-O bond dissociation and the formation of Si-O-Si bonds. The cooperative reaction of each O atom in the O2 molecule with each Si atom at the interface leads to the low energy barrier.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Toru Akiyama, Hiroyuki Kageshima,