First-Principles Calculations on Pure and Y-Doped Anatase TiO2

Xiong Tang; Lan Fang Yao; Xin Pei Yan; Jun Long Kang

doi:10.4028/www.scientific.net/KEM.562-565.1166

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HomeKey Engineering MaterialsKey Engineering Materials Vols. 562-565First-Principles Calculations on Pure and Y-Doped...

First-Principles Calculations on Pure and Y-Doped Anatase TiO₂

Abstract:

Using the First principles calculations, the crystal structure, band gap, total and partial density of states (DOS) of anatase TiO₂ and anatase TiO₂ doped with Yttrium were calculated by a plane-wave pseudopotential (PWPP) method based on density functional theory (DFT). The generalized gradient approximation (GGA) based on exchange-correlation energy optimization was employed to calculate them. From the calculation results, the band gap of anatase TiO₂ and Y³⁺ doped TiO₂ are about 2.15eV and 0.86eV. The calculated results demonstrated that the mixing of Yttrium (Y) dopants induces states with original titanium 3d and oxygen 2p valence band attributes to the band gap narrowing. This can enhance the photocatalytic activity of anatase TiO₂.

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Key Engineering Materials (Volumes 562-565)

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1166-1170

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.562-565.1166

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Online since:

July 2013

Authors:

Xiong Tang, Lan Fang Yao, Xin Pei Yan, Jun Long Kang

Keywords:

Anatase TiO₂, Bandgap, Density of States, Y-Doped

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References

[1] Wang Nan, Wu Zhijiang, Zhu Gongsheng. Experimental Study of Nanometer TiO2 Photocatalysis Material in Air Purification. J. International Conference on Energy and Environment Technology, (480)2009. 56-59.

DOI: 10.1109/iceet.2009.480

Google Scholar

[2] Qinglei Wang et al. Grain boundary blocking and segregation effect in yttrium-doped polycrystalline titanium dioxide. J. Science Direct. 12 (2006). 187-194.

DOI: 10.1016/j.ssi.2006.12.006

Google Scholar

[3] M.D. Segall, P.J. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys. : Condens. Matter 220 (2002) 2717–2744.

DOI: 10.1088/0953-8984/14/11/301

Google Scholar

[4] Information on http://accelrys.com/products/materials-studio/index.html.

Google Scholar

[5] M. Lazzeri, A. Vittadini, A. Selloni, Phys. Rev. B 63 (2001) 155409–155418.

Google Scholar

[6] Heshan Cai et al. Study on the Photocatalytic Activity of Rare-earth Gd-doped TiO2 Nanocrystallites under Simulated Sunlight. In Chinese. I. Sci. Photochem. 36 (2008), 238-243.

Google Scholar

[7] Y. Xu, W.K. Chen, S.H. Liu, M.J. Cao, J.Q. Li, Chem. Phys. 331 (2007) 275.

Google Scholar