Thumbnail
Access Restriction
Open

Author Guo, Zhendong ♦ Ambrosio, Francesco ♦ Pasquarello, Alfredo
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ ALUMINIUM OXIDES ♦ CAPTURE ♦ COMPUTERIZED SIMULATION ♦ DEFECTS ♦ ELECTRONS ♦ FERMI LEVEL ♦ HOLES ♦ HYBRIDIZATION ♦ MOLECULAR DYNAMICS METHOD ♦ OXYGEN ♦ OXYGEN IONS ♦ VACANCIES ♦ VALENCE
Abstract The electronic properties of the oxygen vacancy and interstitial in amorphous Al{sub 2}O{sub 3} are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al{sub 2}O{sub 3}, due to structural rearrangements which assimilate the defect structure and cause a delocalization of the associated defect levels. The imbalance of oxygen leads to a nonstoichiometric compound in which the oxygen occurs in the form of O{sup 2–} ions. Intrinsic oxygen defects are found to be unable to trap excess electrons. For low Fermi energies, the formation of peroxy linkages is found to be favored leading to the capture of holes. The relative +2/0 defect levels occur at 2.5 eV from the valence band.
ISSN 00036951
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-08-08
Publisher Place United States
Journal Applied Physics Letters
Volume Number 109
Issue Number 6


Open content in new tab

   Open content in new tab