First-principles study of the rectifying properties of Pt/ TiO2 interface

  • Tamura T
  • Ishibashi S
  • Terakura K
 et al. 
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First-principles calculations have been performed to study the interface electronic structure of Pt/TiO2 and to analyze the rectifying property of the Pt/TiO2/Pt structure. For the stoichiometric interface, the metal-induced gap states (MIGS) have amplitude appreciably only at the interface TiO2. We will show that the presence of MIGS makes oxygen-vacancy formation energy small at the interface. It is therefore expected that the interfacial TiO2 layer can be easily reduced. We will then demonstrate that the Schottky barrier height is strongly affected by oxygen deficiency. According to the present calculation, the interface is of Schottky-contact type for the fully oxidized interfacial TiO2 while it becomes almost ohmic for strongly reduced one.

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  • Tomoyuki Tamura

  • Shoji Ishibashi

  • Kiyoyuki Terakura

  • Hongming Weng

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