Electronic structure and optical properties of Nb-doped anatase TiO[sub 2]

  • Liu X
  • Jiang E
  • Li Z
 et al. 
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The electronic structure and optical properties of pure and Nb-doped
TiO2 with anatase structure were calculated using local-density approximation
based on the density-functional theory. For the undoped TiO2, the
Fermi level locates in the band gap between the conduction band and
valence band, while it moves into the conduction band and shows metal-like
characteristic after Nb atom was introduced into the TiO2 supercell.
The optical absorption coefficients for both compounds are very small
in the visible light range. Our calculations provide electronic structure
evidence that the Nb-doped anatase TiO2 is a new type transparent
conducing metal.

Author-supplied keywords

  • absorption coefficients; conduction bands; density

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  • X D Liu

  • E Y Jiang

  • Z Q Li

  • Q G Song

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