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Atomic and Electronic Structure of Symmetric Tilt Boundaries in ZnO

Published online by Cambridge University Press:  21 March 2011

Fumiyasu Oba ,
Shigeto R. Nishitani ,
Hirohiko Adachi ,
Isao Tanaka ,
Masanori Kohyama  and
Shingo Tanaka
Fumiyasu Oba
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
Shigeto R. Nishitani
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
Hirohiko Adachi
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
Isao Tanaka
Affiliation:
Department of Energy Science and Technology, Kyoto University, Sakyo, Kyoto 606-8501, Japan
Masanori Kohyama
Affiliation:
Department of Materials Physics, Osaka National Research Institute, Agency of Industrial Science and Technology, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan
Shingo Tanaka
Affiliation:
Department of Materials Physics, Osaka National Research Institute, Agency of Industrial Science and Technology, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan
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Abstract

We have investigated the atomic and electronic structure of symmetric tilt boundaries in ZnO by a first-principles plane-wave pseudopotential method. Equilibrium boundary geometries with distorted- and dangling-bonds are obtained. Localized electronic states form mainly at the lower valence band and the bottom of the upper valence band owing to the bond disorder. However, the electronic states near the band gap are not significantly affected; deep states are not generated in the band gap. The small effects of the bond disorder on the electronic structure can be attributed to the band structure characteristic of ZnO.

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