Quirk, James A., Lazarov, Vlado K. orcid.org/0000-0002-4314-6865 and McKenna, Keith P. orcid.org/0000-0003-0975-3626 (2019) Electronic Properties of {112} and {110} Twin Boundaries in Anatase TiO2. Advanced Theory and Simulations. ISSN 2513-0390
Abstract
Abstract First-principles calculations of the electronic structure and charge-trapping behavior of Σ3 {112} and Σ1 {110} twin boundaries (TBs) in anatase TiO2 are performed using an accurate hybrid density functional theory approach. The former is characterized experimentally using transmission electron microscopy (TEM) and very good agreement on the structure is found. The {110} twin has not yet been observed but TEM and scanning tuneling microscopy (STM) image simulations are presented to aid experimental identification. Holes are found to trap in a polaronic configuration at both the twin boundaries. The {112} TB presents more favorable sites for hole polaron formation at the boundary with trapping energies 0.16?0.18eV, more favorable than the bulk. The {110} TB presents hole polaron trapping sites ranging from 0.07 eV, less favorable, to 0.14 eV, more favorable, than the bulk. Neither boundary is found to favor electron trapping, indicating they are relatively benign to the performance of anatase as an n-type conductor.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 The Authors. Advanced Theory and Simulations published by WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim |
Keywords: | density functional theory,polarons,titanium dioxide,twin boundaries |
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 |
Depositing User: | Pure (York) |
Date Deposited: | 15 Oct 2019 14:20 |
Last Modified: | 20 Dec 2024 00:17 |
Published Version: | https://doi.org/10.1002/adts.201900157 |
Status: | Published online |
Refereed: | Yes |
Identification Number: | 10.1002/adts.201900157 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:152175 |
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