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Abstract

According to the plane wave ultra-soft pseudo potential technique of density function theory, we perform the first-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2 with different Nd concentrations, along with those of pure anatase TiO2. The calculation results show that, within the concentration range of Nd set by this article, with the doping concentration decreasing, the band gap becomes narrow, and the absorption spectrum is red shifted more considerably. The experimental results are in accordance with the calculation results.

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1.
Funds:Project supported by the Natural Science Foundation of Inner Mongolia Autonomous Region, China (Grant No. 2010MS0801), the National Natural Science Foundation of China (Grant No. 11062008), and the Science and Technology Research Project of College of Inner Mongolia Autonomous Region, China (Grant No. NJ10073).

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Cited By

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Vol. 61, Issue 11 - 2012-06-05

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