McKenna, Keith Patrick orcid.org/0000-0003-0975-3626 (2021) Self-Healing of Broken Bonds and Deep Gap States in Sb2Se3 and Sb2S3. Advanced Electronic Materials. 2000908. ISSN 2199-160X
Abstract
Abstract Broken bonds introduced at extended defects in covalently-bonded semiconductors generally introduce deep electronic states within the gap, negatively impacting performance for applications in electronics, photochemistry, and optoelectronics. Here, it is shown that Sb2Se3 and Sb2S3, which show exceptional promise for photovoltaic and photoelectrochemical applications, exhibit a remarkable ability to self-heal broken bonds through structural reconstructions, thereby eliminating the associated deep electronic states. Unusually, these materials appear intrinsically resilient to the formation of dangling bonds at extended defects, which should be advantageous for a wide range of applications. This novel behavior is connected with particular structural and chemical features of Sb2Se3 and Sb2S3, and a number of other materials that may be expected to exhibit similar effects are identified.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 Wiley-VCH GmbH. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Keywords: | chalcogenides,density functional theory,gap states,surface defects |
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/P023843/1 |
Depositing User: | Pure (York) |
Date Deposited: | 14 Apr 2021 09:50 |
Last Modified: | 20 Dec 2024 00:19 |
Published Version: | https://doi.org/10.1002/aelm.202000908 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1002/aelm.202000908 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:173080 |
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Description: Self‐Healing of Broken Bonds and Deep Gap States in Sb2Se3 and Sb2S3