Ab initio study for Si-H bond vibration on the surface of silicon vacancy

Mikihiko Nimura, Aruba Yamada, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review


Si-H bond vibrational frequency on the surface of silicon multivacancies and platelets is estimated by the ab initio molecular dynamics method. There are two forms of hydrogen molecules considered whose vibrational frequencies agree with the experimental ones, one is in silicon multivacancies and the other is in silicon platelets which are planar vacancies. In this work, we identify that the experimental peak frequency is due to hydrogen molecules in platelets, from the information of Si-H bond vibrational frequency, particularly its difference in broadness that is also observed in the experiment.

Original languageEnglish
Pages (from-to)4292-4294
Number of pages3
JournalJapanese Journal of Applied Physics
Issue number7 B
Publication statusPublished - 2000


  • Ab initio molecular dynamics
  • Bond vibration
  • Hydrogen
  • Multivacancy
  • Platelet
  • Silicon


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