First‐principles study on initial stage of oxidation on Si(110) surface

There is a great deal of engineering interest in Si (110) wafers as the substrates of large scale integrations (LSIs) in the next generation. However, few studies on Si (110) surface have been reported in comparison with those on other low-index surfaces, still less the mechanism of surface oxidation. We analyzed the surface structure and the initial stage of oxidation on the Si (110)-(16×2) clean surface with first-principles calculation. The results of our calculations showed that first, the stable structure of the Si (110) clean surface was the adatom-tetramer-interstitial (ATI) reconstruction. Second, pairs of pentagon (PPs) were preferentially oxidized in the initial stage of the oxidation. Third, the oxidation growth should progress with the clustering of O atoms (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)