Email this article Effect of 3d-metal dopants on the electronic properties of hexagonal titanium dioxide nanotubes
- Authors: D’yachkov E.P.1, Makaev D.V.1, Khoroshavin L.O.1, D’yachkov P.N.1
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Affiliations:
- Kurnakov Institute of General and Inorganic Chemistry
- Issue: Vol 62, No 7 (2017)
- Pages: 931-934
- Section: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/167839
- DOI: https://doi.org/10.1134/S0036023617070051
- ID: 167839
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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.
About the authors
E. P. D’yachkov
Kurnakov Institute of General and Inorganic Chemistry
Author for correspondence.
Email: evg_dyachkov@mail.ru
Russian Federation, Moscow, 119991
D. V. Makaev
Kurnakov Institute of General and Inorganic Chemistry
Email: evg_dyachkov@mail.ru
Russian Federation, Moscow, 119991
L. O. Khoroshavin
Kurnakov Institute of General and Inorganic Chemistry
Email: evg_dyachkov@mail.ru
Russian Federation, Moscow, 119991
P. N. D’yachkov
Kurnakov Institute of General and Inorganic Chemistry
Email: evg_dyachkov@mail.ru
Russian Federation, Moscow, 119991
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