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Theoretical Analysis of Oxygen Diffusion in monoclinic HfO2

Published online by Cambridge University Press:  01 February 2011

Minoru Ikeda ,
Georg Kresse ,
Toshihide Nabatame  and
Akira Toriumi
Minoru Ikeda
Affiliation:
MIRAI, Association of Super-Advanced Electronics Technologies (ASET), AIST Tsukuba West 7, 16–1 Onogawa, Tsukuba, Ibaraki, 305–8569, Japan
Georg Kresse
Affiliation:
Institut für Materialphysik, Univeisität Wien, Sensengasse 8/12, A-1090 Wien, Austria
Toshihide Nabatame
Affiliation:
MIRAI, Association of Super-Advanced Electronics Technologies (ASET), AIST Tsukuba West 7, 16–1 Onogawa, Tsukuba, Ibaraki, 305–8569, Japan
Akira Toriumi
Affiliation:
MIRAI, Advanced Semiconductor Research Center (ASRC), National Institute of Advanced Industrial Science and Technologies (AIST), AIST Tsukuba West 7, 16–1 Onogawa, Tsukuba, Ibaraki, 305–8569, Japan Department of Materials Science School of Engineering, University of Tokyo, 7–3–1, Hongo, Bunkyo-ku, Tokyo. 113–8656, Japan
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Abstract

In this report, we present the detailed analysis of the interstitial oxygen (O2+, O0, O2-) diffusion in monoclinic HfO2 (hafnia) using the first principles calculations. The interstitial oxygen atom kicks out the oxygen atom at the 3-fold-site and occupies the 3-fold-site. And then the newly kicked-out interstitial oxygen atom jumps to the nearest neighbor site and couples again with the atoms at the crystal sites. This kick-out- mechanism is valid for all charge states of the interstitial oxygen in monoclinic HfO2. In hafnia, the interstitial oxygen atom can take 3 charge states (+2, 0, -2) depending on the chemical potential (Ef), whereas the oxygen-vacancy in hafnia can get +2 or 0 charge state being dependent on Ef. In the lower range of Ef, O2+ and O0 might contribute. In the middle range of Ef, the O2- does not contribute to the diffusion process in hafnia because of the pair annihilation process between O2- and oxygen vacancy (V2+) defect pair. We can simulate such a pair annihilation process in hafnia. In the higher range, O2- might contribute the diffusion process.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 786: Symposium E – Fundamentals of Novel Oxide/Semiconductor Interfaces , 2003 , E5.4
Copyright
Copyright © Materials Research Society 2004

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References

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