Lomas-Zapata, RA 
ORCID: 0000-0003-3996-7967, McKenna, KP ORCID: 0000-0003-0975-3626, Ramasse, QM ORCID: 0000-0001-7466-2283, Williams, RE ORCID: 0000-0003-3788-9600, Phillips, LJ ORCID: 0000-0001-5181-1565, Durose, K ORCID: 0000-0003-1183-3211, Major, JD ORCID: 0000-0002-5554-1985 and Mendis, BG ORCID: 0000-0003-2334-2866
(2024)
Grain-Boundary Structural Relaxation in
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mi>Sb</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Se</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Thin-Film Photovoltaics.
PRX Energy, 3 (1).
013006-.
ISSN 2768-5608, 2768-5608
Abstract
<jats:p>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 <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><a:msub><a:mi>Sb</a:mi><a:mn>2</a:mn></a:msub><a:msub><a:mi>Se</a:mi><a:mn>3</a:mn></a:msub></a:math> 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 <d:math xmlns:d="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><d:msub><d:mi>Sb</d:mi><d:mn>2</d:mn></d:msub><d:msub><d:mi>Se</d:mi><d:mn>3</d:mn></d:msub></d:math>. 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 <g:math xmlns:g="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><g:msub><g:mi>Sb</g:mi><g:mn>2</g:mn></g:msub><g:msub><g:mi>Se</g:mi><g:mn>3</g:mn></g:msub></g:math> may have a high level of grain-boundary-defect tolerance.</jats:p> <jats:sec> <jats:title/> <jats:supplementary-material> <jats:permissions> <jats:copyright-statement>Published by the American Physical Society</jats:copyright-statement> <jats:copyright-year>2024</jats:copyright-year> </jats:permissions> </jats:supplementary-material> </jats:sec>
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 40 Engineering, 3403 Macromolecular and Materials Chemistry, 4016 Materials Engineering, 34 Chemical Sciences |
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 19 Mar 2024 10:20 |
| Last Modified: | 21 Jul 2025 23:33 |
| DOI: | 10.1103/prxenergy.3.013006 |
| Open Access URL: | https://journals.aps.org/prxenergy/abstract/10.110... |
| Related Websites: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3179688 |
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