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Xiaohui Yu, Tingjun Hou, Youyong Li, Xuhui Sun and Shuit-Tong Lee Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations International Journal of Quantum Chemistry 113

Version of Record online: 28 JUN 2013 | DOI: 10.1002/qua.24502

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Titanium dioxide (TiO2) is a suitable photocatalyst for the degradation of environmental pollutants because of its strong catalytic activity, long-term chemical stability, low cost, and nontoxicity. Codoped TiO2 can exhibit a significantly narrowed band gap. In particular, (F+Fe)-codoped TiO2 could serve as a remarkably better photocatalyst with both a narrowing of the band gap, and relatively smaller formation energies than the other codoped TiO2 systems studied.

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