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Xiaohui Yu, Tingjun Hou, Xuhui Sun and Youyong Li The Influence of Defects on Mo-Doped TiO2 by First-Principles Studies ChemPhysChem 13

Version of Record online: 12 MAR 2012 | DOI: 10.1002/cphc.201101012

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Molybdenum doping of TiO2 leads to an enhanced absorption coefficient across the visible range (shown for rutile in the picture) according to a DFT study on the electronic and optical properties of Mo-doped TiO2 with defects, which also showed that the bandgap decreases continuously with increasing Mo doping level for both anatase and rutile phases.

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