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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… Click to show full 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.
Keywords:
properties hexagonal;
metal dopants;
electronic properties;
effect metal;
hexagonal titanium;
dopants electronic
Journal Title: Russian Journal of Inorganic Chemistry
Year Published: 2017
Link to full text (if available)
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Journal Title: Russian Journal of Inorganic Chemistry
Year Published: 2017
Link to full text (if available)
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recommendations!