Structural, Electronic and Optical Properties of S-Doped Anatase TiO&lt;sub&gt;2&lt;/sub&gt;&lt;sub&gt;&lt;/sub&gt;

Zeng, Wei; Liu, Qi Jun; Liu, Zheng Tang

doi:10.4028/www.scientific.net/amm.727-728.79

Cited by 2 publications

(1 citation statement)

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“…Therefore, we calculated the related electronic properties of Cu/S-TiO 2 in this paper and the results were discussed, aiming at providing some basic insight of the photocatalytic activity enhancement for the experimental researches. Because there have been a lot of works focused on the calculations of pristine, single Cu or S doped anatase TiO 2 [4,14,15], so we will not discuss the single element Cu or S doped TiO 2 in this paper. We just concentrate on the electronic structures of Cu and S co-doped TiO 2 .…”

Section: Introductionmentioning

confidence: 99%

Electronic Structures of Cu/S Co-doped/Anatase TiO 2 by First-principles

Zhao

Zheng

2016

Matéria (Rio J.)

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The structural parameters, band structures and density of states of anatase TiO 2 co-doped with Cu and S were calculated by first-principles based on the density functional theory. The results indicate that the volumes of the co-doped TiO 2 increase due to the lattice distortion. The calculated X-ray diffraction pattern shows that the crystal phase of TiO 2 is still kept as anatase after Cu and S co-doping. The band gap of TiO 2 broadened when S substitutes for Ti or O along with Cu substitutes for Ti. The calculated partial density of states shows that the impurity energy levels mainly come from the Cu 3d and S 3p orbital. The calculated results may provide some theoretical foundations for the photocatalytic activity enhancement of TiO 2 co-doped with Cu and S.

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Section: Introductionmentioning

confidence: 99%