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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  • 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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Abstract

<jats:p> I investigated the mechanism by which the resistivity of niobium (Nb)-doped anatase titanium dioxide (TiO<jats:sub>2</jats:sub>) grown in an oxygen-reduced atmosphere decreases. For this purpose, I performed the generalized gradient approximation (GGA)+<jats:italic>U</jats:italic> calculation for the several oxygen-related defects in a Nb-doped TiO<jats:sub>2</jats:sub> (TNO) supercell: an interstitial oxygen (O<jats:sub>int</jats:sub>) atom in TNO, an O<jats:sub>int</jats:sub> atom and an oxygen vacancy (V<jats:sub>O</jats:sub>) in TNO, and a V<jats:sub>O</jats:sub> in TNO. The obtained results showed that the O<jats:sub>int</jats:sub> atoms trap the doped electrons and that the electrons are restored to the conduction bands by removing the O<jats:sub>int</jats:sub> atoms. Therefore, removing the O<jats:sub>int</jats:sub> atoms in oxygen-reduced atmosphere causes the lower resistivity. The defect formation enthalpies also indicated that the structure without the O<jats:sub>int</jats:sub> atoms is stable in oxygen-reduced atmosphere. </jats:p>

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