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Pairing of cation vacancies and gap-state creation in TiO2 and HfO2

Title
Pairing of cation vacancies and gap-state creation in TiO2 and HfO2
Authors
Ahn H.-S.Han S.Hwang C.S.
Ewha Authors
한승우
Issue Date
2007
Journal Title
Applied Physics Letters
ISSN
0003-6951JCR Link
Citation
vol. 90, no. 25
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
Based on the first-principles calculations, the authors study defect-defect interactions between cation vacancies in rutile TiO2 and monoclinic HfO2. It is found that vacancies are greatly stabilized at small separations because of a large reconstruction of nearby oxygen atoms that have two broken bonds. As a result, O-O bonds resembling O2 or O 3 molecules are formed near the divacancy site. The defect levels originated from antibonding states of O p orbitals are identified within the energy gap, which can affect leakage currents and the density of trapped charges of oxides substantially. © 2007 American Institute of Physics.
DOI
10.1063/1.2749858
Appears in Collections:
자연과학대학 > 물리학전공 > Journal papers
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