Lomas-Zapata, R.A. orcid.org/0000-0003-3996-7967, McKenna, K.P. orcid.org/0000-0003-0975-3626, Ramasse, Q.M. orcid.org/0000-0001-7466-2283 et al. (5 more authors) (2024) Grain-Boundary Structural Relaxation in Sb2Se3 Thin-Film Photovoltaics. PRX Energy, 3 (1). 013006. ISSN 2768-5608
Abstract
Grain boundaries play an important role in the efficiency of thin-film photovoltaics, where the absorber layer is invariably polycrystalline. Density-functional-theory simulations have previously identified a “self-healing” mechanism in Sb2Se3 that passivates the grain boundaries. During “self-healing,” extensive structural relaxation at the grain boundary removes the band-gap electronic defect states that give rise to high carrier recombination rates. In this work, lattice imaging in a transmission electron microscope is used to uncover evidence for the theoretically proposed structural relaxation in Sb2Se3. The strain measured along the [010] crystal direction is found to be dependent on the nature of the grain-boundary plane. For a (010) grain boundary, the strain and structural relaxation is minimal, since no covalent bonds are broken by termination of the grain. On the other hand, strains of up to approximately 4% extending approximately 2 nm into the grain interior are observed for a (041) grain boundary, where grain termination results in significant structural relaxation due to the ideal atomic coordination being disrupted. These results are consistent with theory and suggest that Sb2Se3 may have a high level of grain-boundary-defect tolerance.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This item is protected by copyright. This is an open access article under the terms of the Creative Commons Attribution License (CC-BY 4.0), which permits unrestricted use, distribution and reproduction in any medium, provided the original work is properly cited. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 01 Mar 2024 10:06 |
Last Modified: | 01 Mar 2024 10:06 |
Status: | Published |
Publisher: | American Physical Society |
Identification Number: | 10.1103/prxenergy.3.013006 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:209775 |