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Effect of 3d-metal dopants on the electronic properties of hexagonal titanium dioxide nanotubes

  • Theoretical Inorganic Chemistry
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Abstract

The electronic structure of hexagonal TiO2 nanotubes doped with 3d transition metals from Sc to Zn was calculated by the linearized augmented cylindrical wave method. The calculated densities of states demonstrate that the substitution of Sc, V, Co, Cu, or Fe atoms for a part of Ti atoms leads to the decrease in the band gap width of the material from 4 to 2 eV. Such nanotubes are promising materials for creation of electrodes for electrochemical photolysis of water.

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Authors and Affiliations

  1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991, Russia

    E. P. D’yachkov, D. V. Makaev, L. O. Khoroshavin & P. N. D’yachkov

Authors
  1. E. P. D’yachkov
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  2. D. V. Makaev
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  3. L. O. Khoroshavin
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  4. P. N. D’yachkov
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Correspondence to E. P. D’yachkov.

Additional information

Original Russian Text © E.P. D’yachkov, D.V. Makaev, L.O. Khoroshavin, P.N. D’yachkov, 2017, published in Zhurnal Neorganicheskoi Khimii, 2017, Vol. 62, No. 7, pp. 930–933.

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D’yachkov, E.P., Makaev, D.V., Khoroshavin, L.O. et al. Effect of 3d-metal dopants on the electronic properties of hexagonal titanium dioxide nanotubes. Russ. J. Inorg. Chem. 62, 931–934 (2017). https://doi.org/10.1134/S0036023617070051

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  • DOI: https://doi.org/10.1134/S0036023617070051

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