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

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...

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Main Authors: Mohamed M Fadlallah, Ulrich Eckern
Format: Article
Language:English
Published: IOP Publishing 2020-01-01
Series:New Journal of Physics
Subjects:
Online Access:https://doi.org/10.1088/1367-2630/abae87
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author Mohamed M Fadlallah
Ulrich Eckern
author_facet Mohamed M Fadlallah
Ulrich Eckern
author_sort Mohamed M Fadlallah
collection DOAJ
description 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 3 d , the 4 d , as well as selected 5 d 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.
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spelling doaj.art-41b2e2e7516940bf90c5ec95e3b0aebb2023-08-08T15:27:06ZengIOP PublishingNew Journal of Physics1367-26302020-01-0122909302810.1088/1367-2630/abae87Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applicationsMohamed M Fadlallah0https://orcid.org/0000-0003-2102-1022Ulrich Eckern1https://orcid.org/0000-0001-8917-9083Physics Department, Faculty of Science, Benha University , 13518 Benha, Egypt; Center for Computational Energy Research, Department of Applied Physics, Eindhoven University of Technology , P.O. Box 513, 5600 MB Eindhoven, The NetherlandsInstitute of Physics, University of Augsburg , 86135 Augsburg, GermanyDue 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 3 d , the 4 d , as well as selected 5 d 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.https://doi.org/10.1088/1367-2630/abae87titania nanotubesmetal-dopingelectronic and optical propertiesphotocatalytic and spintronic applications
spellingShingle Mohamed M Fadlallah
Ulrich Eckern
Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications
New Journal of Physics
titania nanotubes
metal-doping
electronic and optical properties
photocatalytic and spintronic applications
title Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications
title_full Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications
title_fullStr Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications
title_full_unstemmed Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications
title_short Electronic and optical properties of metal-doped TiO2 nanotubes: spintronic and photocatalytic applications
title_sort electronic and optical properties of metal doped tio2 nanotubes spintronic and photocatalytic applications
topic titania nanotubes
metal-doping
electronic and optical properties
photocatalytic and spintronic applications
url https://doi.org/10.1088/1367-2630/abae87
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AT ulricheckern electronicandopticalpropertiesofmetaldopedtio2nanotubesspintronicandphotocatalyticapplications