Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications

Due to their characteristic geometry, TiO2 nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we present a detailed investigation of the magnetic, electronic, and op...

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Bibliographic Details
Published in:New journal of physics 2020-09, Vol.22 (9), p.093028
Main Authors: Fadlallah, Mohamed M, Eckern, Ulrich
Format: Article
Language:English
Subjects:
Carbon dioxide
Chromium
Clean fuels
Density functional theory
electronic and optical properties
Ferromagnetism
Fuel production
Magnetic properties
metal-doping
Nanotubes
Optical activity
Optical properties
Photocatalysis
photocatalytic and spintronic applications
Physics
titania nanotubes
Titanium dioxide
Transition metals
Tungsten
Water splitting
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Summary:Due to their characteristic geometry, TiO2 nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we present a detailed investigation of the magnetic, electronic, and optical properties of transition-metal doped TNTs, based on hybrid density functional theory. In particular, we focus on the 3d, the 4d, as well as selected 5d transition-metal doped TNTs. Thereby, we are able to explain the enhanced optical activity and photocatalytic sensitivity observed in various experiments. We find, for example, that Cr- and W-doped TNTs can be employed for applications like water splitting and carbon dioxide reduction, and for spintronic devices. The best candidate for water splitting is Fe-doped TNT, in agreement with experimental observations. In addition, our findings provide valuable hints for future experimental studies of the ferromagnetic/spintronic behavior of metal-doped titania nanotubes.
ISSN:1367-2630
DOI:10.1088/1367-2630/abae87