Oxygen vacancies in amorphous HfO2 and SiO2

Chioko Kaneta, Takahiro Yamasaki

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)


Formation energies and electronic properties of oxygen vacancies (Vo's) in amorphous HfO2 gate dielectrics are investigated by employing the first-principles method based on the density functional theory. We have found that the formation energy of neutral oxygen vacancy in amorphous HfO2 distributes from 4.7 to 6.1 eV, most of which is lower than the value for cubic HfO2, 6.0 eV. We also investigated the stabilities of the Vo pairs in various charged state and compared with those in amorphous SiO2. We found that the Vo++ is stabilized in the vicinity of the Vo in SiO2. In HfO2, however, this does not happen. This suggests the difference of defect propagation mechanism in HfO2 and SiO2.

Original languageEnglish
Title of host publicationMaterials Science of High-K Dielectric Stacks - From Fundamentals to Technology
Number of pages7
Publication statusPublished - 2008 Dec 1
Externally publishedYes
Event2008 MRS Spring Meeting - San Francisco, CA, United States
Duration: 2008 Mar 242008 Mar 28

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Other2008 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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