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Density Functional Characterization of the Electronic Structure and Visible-Light Absorption of Cr-Doped Anatase TiO2

Authors

  • Kesong Yang Dr.,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (People's Republic of China), Fax: (+86) 531  837 7031
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  • Ying Dai Prof. Dr.,

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (People's Republic of China), Fax: (+86) 531  837 7031
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  • Baibiao Huang Prof. Dr.

    1. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (People's Republic of China), Fax: (+86) 531  837 7031
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Abstract

To evaluate the electronic and optical properties of Cr-doped anatase TiO2, three possible Cr-doped TiO2 models, including Cr at a Ti site (model I), Cr at a Ti site with an oxygen vacancy compensation (model II), and an interstitial Cr site (model III), are studied by means of first principles density functional theory calculations. In model I, the splitting behavior of the Cr 3d states and the insulating properties are successfully depicted by the GGA+U method, from which it is proposed that Cr at a Ti site should exist as Cr4+ instead of the generally believed Cr3+. As a result, the electron transitions between these impurity states, the conduction band (CB), and the valence band (VB), as well as the d–d transitions between occupied and unoccupied Cr 3d states, provide a reasonable explanation for the experimentally observed major and minor absorption bands. In models II and III, the impurity states and associated optical transition processes—as well as the corresponding electron configurations—are examined.

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