Electronic structure of oxygen vacancy in crystalline InGaO3(ZnO)m
2009; Elsevier BV; Volume: 404; Issue: 23-24 Linguagem: Inglês
10.1016/j.physb.2009.08.178
ISSN1873-2135
AutoresW.-J. Lee, Byungki Ryu, K. J. Chang,
Tópico(s)Gas Sensing Nanomaterials and Sensors
ResumoWe perform first-principles theoretical calculations to investigate the defect properties of oxygen vacancy (VO) in crystalline InGaO3(ZnO)m (m=3). In a flat boundary structure, in which Ga atoms are located on a single plane, various configurations of VO exist. We find that neutral VO at a site near the In–O layer or in the ZnO area is energetically more favorable than those formed near and on the Ga–O layer. Although the defect levels vary with the type of metal ions in the neighborhood, VO defects act as deep donors, similar to that of bulk ZnO. Moreover, the O-vacancies exhibit the negative-U behavior, with the charge transition levels well below the conduction band minimum.
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