Electronic structure of oxygen vacancy in crystalline InGaO3(ZnO)m

✍ Scribed by W.-J. Lee; B. Ryu; K.J. Chang

• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 393 KB
• Volume: 404
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2009.08.178

✦ Synopsis

We perform first-principles theoretical calculations to investigate the defect properties of oxygen vacancy (V O ) in crystalline InGaO 3 (ZnO) m (m ¼ 3). In a flat boundary structure, in which Ga atoms are located on a single plane, various configurations of V O exist. We find that neutral V O 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, V O 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.