Theoretical study on atomic structures of thermally grown silicon oxide/silicon interfaces

Hiroyuki Kageshima, Masashi Uematsu, Kazuto Akagi, Shinji Tsuneyuki, Toru Akiyama, Kenji Shiraishi

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


The reason why previous researchers have repoterd many different atomic structures such as cristobalite, tridymite, and quartz for the thermally grown silicon oxide/silicon interfaces is studied by following the possible interface structures during the oxidation processes using the first-principles calculations. The results show that the cristobalite-like structures can be easily formed from the silicon diamond structure. Proceeding with the oxidation, compressive strains are accumulated in these cristobalite-like regions. To significantly release these accumulated strains, it is considered that the cristobalite-like regions change into less strained tridymite-like structures and finally more relaxed quartz-like structures. If the transformation occurs without lateral ordering, then the transformed interfacial structure does not have any order and should be amorphous. This explanation provides us with a unified understanding of the interfacial atomic structures.

Original languageEnglish
Pages (from-to)584-587
Number of pages4
Journale-Journal of Surface Science and Nanotechnology
Publication statusPublished - 2006 Aug 10


  • Density functional calculations
  • Oxidation
  • Silicon
  • Silicon oxide


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