Mechanism for Lower Resistivity of Niobium-Doped Anatase Titanium Dioxide Obtained in Oxygen-Reduced Atmosphere: Investigation by Generalized Gradient Approximation $+U$ Method

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概要

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• I investigated the mechanism by which the resistivity of niobium (Nb)-doped anatase titanium dioxide (TiO2) grown in an oxygen-reduced atmosphere decreases. For this purpose, I performed the generalized gradient approximation (GGA)+$U$ calculation for the several oxygen-related defects in a Nb-doped TiO2 (TNO) supercell: an interstitial oxygen (O\text{int) atom in TNO, an O\text{int atom and an oxygen vacancy (V\text{O) in TNO, and a V\text{O in TNO. The obtained results showed that the O\text{int atoms trap the doped electrons and that the electrons are restored to the conduction bands by removing the O\text{int atoms. Therefore, removing the O\text{int atoms in oxygen-reduced atmosphere causes the lower resistivity. The defect formation enthalpies also indicated that the structure without the O\text{int atoms is stable in oxygen-reduced atmosphere.

• 2011-04-25

著者

• Orita Nozomi

  National Institute Of Advanced Industrial Science And Technology (aist)

関連論文

• Mechanism for Lower Resistivity of Niobium-Doped Anatase Titanium Dioxide Obtained in Oxygen-Reduced Atmosphere: Investigation by Generalized Gradient Approximation $+U$ Method
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