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Electronic structure and optical properties of anatase doped with bismuth and carbon

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Abstract

The calculations of the electronic structure of pure anatase and the anatase doped with carbon and/or bismuth have been carried out using the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) method in the local spin density approximation with the inclusion of single-site Coulomb correlations (LSDA + U). The dielectric function, absorption coefficient, and refractive index have been calculated in the random phase approximation. It has been found that, upon doping, narrow bands of carbon and bismuth impurity states are formed in the band gap. The calculations of the optical absorption coefficient have demonstrated that the C,Bi-doping can lead to the absorption in the visible region and an enhancement of the absorption in the near-ultraviolet region. Therefore, the C,Bi-doping can increase the photocatalytic activity on the surface of doped anatase.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Pervomaiskaya 91, Yekaterinburg, 620990, Russia

    V. M. Zainullina & V. P. Zhukov

  2. Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, ul. Sofii Kovalevskoi 18, Yekaterinburg, 620990, Russia

    V. M. Zainullina

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  1. V. M. Zainullina
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  2. V. P. Zhukov
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Correspondence to V. M. Zainullina.

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Original Russian Text © V.M. Zainullina, V.P. Zhukov, 2013, published in Fizika Tverdogo Tela, 2013, Vol. 55, No. 3, pp. 534–541.

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Zainullina, V.M., Zhukov, V.P. Electronic structure and optical properties of anatase doped with bismuth and carbon. Phys. Solid State 55, 589–597 (2013). https://doi.org/10.1134/S1063783413030347

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