Quirk, James A, Miao, Bin, Feng, Bin et al. (4 more authors) (2021) Unveiling the Electronic Structure of Grain Boundaries in Anatase with Electron Microscopy and First-Principles Modeling. Nano Letters. pp. 9217-9223. ISSN 1530-6984
Abstract
Polycrystalline anatase titanium dioxide has drawn great interest, because of its potential applications in high-efficiency photovoltaics and photocatalysts. There has been speculation on the electronic properties of grain boundaries but little direct evidence, because grain boundaries in anatase are challenging to probe experimentally and to model. We present a combined experimental and theoretical study of anatase grain boundaries that have been fabricated by epitaxial growth on a bicrystalline substrate, allowing accurate atomic-scale models to be determined. The electronic structure in the vicinity of stoichiometric grain boundaries is relatively benign to device performance but segregation of oxygen vacancies introduces barriers to electron transport, because of the development of a space charge region. An intrinsically oxygen-deficient boundary exhibits charge trapping consistent with electron energy loss spectroscopy measurements. We discuss strategies for the synthesis of polycrystalline anatase in order to minimize the formation of such deleterious grain boundaries.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 The Authors |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/P006051/1 EPSRC EP/P023843/1 EPSRC EP/K003151/1 |
Depositing User: | Pure (York) |
Date Deposited: | 02 Feb 2022 15:50 |
Last Modified: | 11 Dec 2024 00:18 |
Published Version: | https://doi.org/10.1021/acs.nanolett.1c03099 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/acs.nanolett.1c03099 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:183210 |
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Description: Unveiling the Electronic Structure of Grain Boundaries in Anatase with Electron Microscopy and First-Principles Modeling
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