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• W3105918770 abstract "Due to their characteristic geometry, TiO$_2$ 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." @default.
• W3105918770 created "2020-11-23" @default.
• W3105918770 creator A5023978270 @default.
• W3105918770 creator A5086519854 @default.
• W3105918770 date "2020-09-01" @default.
• W3105918770 modified "2023-10-14" @default.
• W3105918770 title "Electronic and optical properties of metal-doped TiO₂ nanotubes: spintronic and photocatalytic applications" @default.
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• W3105918770 doi "https://doi.org/10.1088/1367-2630/abae87" @default.
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