Neutral and Charged Oxygen Vacancies Induce Two-Dimensional Electron Gas Near SiO2/BaTiO3 Interfaces
Anna V. Kimmel*, Jorge Íñiguez, Markys G. Cain, and Peter V. Sushko
J. Phys. Chem. Lett., 2013, 4 (2), pp 333–337
An atomistic model of the SiO2/BaTiO3 interface was constructed using ab initio molecular dynamics. Analysis of its structure and electronic properties reveals that (i) the band gap at the stoichiometric SiO2/BaTiO3 interface is significantly smaller than those of the bulk BaTiO3 and SiO2, and (ii) the interface contains


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