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Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO

Published online by Cambridge University Press:  31 January 2011

Fumiyasu Oba ,
Hirohiko Adachi  and
Isao Tanaka
Fumiyasu Oba
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
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Abstract

The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states.

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Articles
Information
Journal of Materials Research , Volume 15 , Issue 10 , October 2000 , pp. 2167 - 2175
Copyright
Copyright © Materials Research Society 2000

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