Neutral and Charged Oxygen Vacancies Induce Two-Dimensional Electron Gas Near SiO2/BaTiO3 Interfaces

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)...

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Veröffentlicht in:	The journal of physical chemistry letters 2013-01, Vol.4 (2), p.333-337
Hauptverfasser:	Kimmel, Anna V, Íñiguez, Jorge, Cain, Markys G, Sushko, Peter V
Format:	Artikel
Sprache:	eng
Schlagworte:	Surfaces, Interfaces, Porous Materials, and Catalysis
Online-Zugang:	Volltext
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