Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2 Article Swipe
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· 2025
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2025-k90kd-v4
Controlling the formation of electron polarons in TiO2 doped with transition metals is important for the design of transparent conducting oxides for high efficiency photovoltaics and photocatalysts with tuneable reaction selectivities. In this work, EPR spectroscopy is combined with Hubbard corrected density functional theory (DFT+U), with refined atomic-like Hubbard projectors, to show the sensitivity of charge compensation in substitutionally doped Nb-TiO2 and W-TiO2 with respect to the TiO2 polymorph (i.e., anatase or rutile). Both EPR magnetic tensors and DFT+U predicted Nb 4d and W 5d orbital occupancies show the formation of differing dopant charge states depending on the TiO2 polymorph, with non magnetic Nb5+ and W6+ in doped anatase and paramagnetic Nb4+ and W5+ in doped rutile. The results provide an example of how a coherent experiment and theory-validated framework can be used to understand and predict the reducibility of dopants and electron trapping energetics in TiO2 polymorphs. The outcome enables a greater control over electronic and magnetic properties of metal oxide semiconductors, which are crucial for the rational design of next-generation materials for energy conversion and catalytic applications.
Related Topics
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.26434/chemrxiv-2025-k90kd-v4
- OA Status
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- OpenAlex ID
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Raw OpenAlex JSON
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https://openalex.org/W4412902238Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.26434/chemrxiv-2025-k90kd-v4Digital Object Identifier
- Title
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Polymorph-induced reducibility and electron trapping energetics of Nb and W dopants in TiO2Work title
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preprintOpenAlex work type
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enPrimary language
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2025Year of publication
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2025-07-29Full publication date if available
- Authors
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Amit Chaudhari, Andrew J. Logsdail, Andrea FolliList of authors in order
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https://doi.org/10.26434/chemrxiv-2025-k90kd-v4Publisher landing page
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://doi.org/10.26434/chemrxiv-2025-k90kd-v4Direct OA link when available
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Energetics, Trapping, Dopant, Electron, Materials science, Chemistry, Chemical physics, Crystallography, Nanotechnology, Doping, Physics, Biology, Optoelectronics, Thermodynamics, Nuclear physics, EcologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
- Related works (count)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.selectivities. | 30 |
| abstract_inverted_index.next-generation | 171 |
| abstract_inverted_index.semiconductors, | 162 |
| abstract_inverted_index.substitutionally | 58 |
| abstract_inverted_index.theory-validated | 128 |
| cited_by_percentile_year | |
| countries_distinct_count | 1 |
| institutions_distinct_count | 3 |
| citation_normalized_percentile.value | 0.29516066 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |