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Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure

Anita Brady‐Boyd Orcid Logo, Kerry Hazeldine Orcid Logo, Rachel E. Cross Orcid Logo, Gongxizi Ren Orcid Logo, Arthur Connell, Chris Kershaw, Peter Holliman Orcid Logo, D. Andrew Evans

Advanced Physics Research

Swansea University Authors: Arthur Connell, Chris Kershaw, Peter Holliman Orcid Logo

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DOI (Published version): 10.1002/apxr.202200045

Abstract

This study describes the utilization of near edge X-ray absorption fine structure (NEXAFS) to investigate the hole transporting material (HTM) 2,2ʹ,7,7ʹ-tetrakis(N,N-di-p-methoxyphenylamine)- 9,9ʹ-spirobifluorene (Spiro-OMeTAD) and its most common dopants, lithium bis-(trifluoromethylsulfonyl) imide...

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Published in: Advanced Physics Research
ISSN: 2751-1200 2751-1200
Published: Wiley
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By changing the angle of the sample with respect to the beam, the orientation of the molecules on the surface can be observed. The data suggest that it is difficult to determine any orientational preference for Spiro-OMeTAD deposited on a surface due to the 3D propeller-like geometry of this molecule. Both doped and undoped samples show thermal stability beyond the glass transition temperature of the molecules. Significant changes to the Spiro-OMeTAD spectra are observed with the addition of the dopants, in particular the C K-edge. Differences are also observed in the valence band spectra when dopants are added. It is also demonstrated how the doping combination of LiFTSI with tBP and, F4-TCNQ act as p-type dopants by altering the position of the HOMO levels. The F4-TCNQ induces a larger change in the HOMO levels when compared to the LiTFSI and tBP. 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spelling v2 63340 2023-05-03 Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure 03967ce19a2f81a255587c196f6ede3f Arthur Connell Arthur Connell true false 712418e62ef36662d4034e102107a1c8 Chris Kershaw Chris Kershaw true false c8f52394d776279c9c690dc26066ddf9 0000-0002-9911-8513 Peter Holliman Peter Holliman true false 2023-05-03 EEN This study describes the utilization of near edge X-ray absorption fine structure (NEXAFS) to investigate the hole transporting material (HTM) 2,2ʹ,7,7ʹ-tetrakis(N,N-di-p-methoxyphenylamine)- 9,9ʹ-spirobifluorene (Spiro-OMeTAD) and its most common dopants, lithium bis-(trifluoromethylsulfonyl) imide (LiTFSI), 4-tert-butylpiridine (tBP), and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ). By changing the angle of the sample with respect to the beam, the orientation of the molecules on the surface can be observed. The data suggest that it is difficult to determine any orientational preference for Spiro-OMeTAD deposited on a surface due to the 3D propeller-like geometry of this molecule. Both doped and undoped samples show thermal stability beyond the glass transition temperature of the molecules. Significant changes to the Spiro-OMeTAD spectra are observed with the addition of the dopants, in particular the C K-edge. Differences are also observed in the valence band spectra when dopants are added. It is also demonstrated how the doping combination of LiFTSI with tBP and, F4-TCNQ act as p-type dopants by altering the position of the HOMO levels. The F4-TCNQ induces a larger change in the HOMO levels when compared to the LiTFSI and tBP. These results are important to increase the understanding of Spiro-OMeTAD and the effect dopants have on this material for next generation solar cells. Journal Article Advanced Physics Research Wiley 2751-1200 2751-1200 F4-TCNQ, hole transporting materials, LiTFSI-tBP, near edge x-ray absorption fine structures, Spiro-OMeTAD, valence band 0 0 0 0001-01-01 10.1002/apxr.202200045 http://dx.doi.org/10.1002/apxr.202200045 COLLEGE NANME Engineering COLLEGE CODE EEN Swansea University The authors acknowledge the European Regional Development Fund (ERDF) and the Welsh European Funding Office (WEFO) for funding the second Solar Photovoltaic Academic Research Consortium (SPARC II) and the EPSRC (EP/M015254/2, EP/P030068/1), which supported this research. The research leading to this result has been supported by the project CALIPSOplus under Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. 2023-06-09T14:33:08.5700314 2023-05-03T12:57:07.7089624 Faculty of Science and Engineering School of Engineering and Applied Sciences - Materials Science and Engineering Anita Brady‐Boyd 0000-0002-9257-6837 1 Kerry Hazeldine 0000-0003-4652-5374 2 Rachel E. Cross 0000-0003-0048-9830 3 Gongxizi Ren 0000-0003-0905-5633 4 Arthur Connell 5 Chris Kershaw 6 Peter Holliman 0000-0002-9911-8513 7 D. Andrew Evans 8 63340__27318__a6a4d71dd581479583828200aeb1e1c4.pdf 63340.pdf 2023-05-03T13:01:33.2806885 Output 1689222 application/pdf Version of Record true This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. true eng http://creativecommons.org/licenses/by/4.0/
title Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
spellingShingle Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
Arthur Connell
Chris Kershaw
Peter Holliman
title_short Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
title_full Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
title_fullStr Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
title_full_unstemmed Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
title_sort Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
author_id_str_mv 03967ce19a2f81a255587c196f6ede3f
712418e62ef36662d4034e102107a1c8
c8f52394d776279c9c690dc26066ddf9
author_id_fullname_str_mv 03967ce19a2f81a255587c196f6ede3f_***_Arthur Connell
712418e62ef36662d4034e102107a1c8_***_Chris Kershaw
c8f52394d776279c9c690dc26066ddf9_***_Peter Holliman
author Arthur Connell
Chris Kershaw
Peter Holliman
author2 Anita Brady‐Boyd
Kerry Hazeldine
Rachel E. Cross
Gongxizi Ren
Arthur Connell
Chris Kershaw
Peter Holliman
D. Andrew Evans
format Journal article
container_title Advanced Physics Research
institution Swansea University
issn 2751-1200
2751-1200
doi_str_mv 10.1002/apxr.202200045
publisher Wiley
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Engineering and Applied Sciences - Materials Science and Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Materials Science and Engineering
url http://dx.doi.org/10.1002/apxr.202200045
document_store_str 1
active_str 0
description This study describes the utilization of near edge X-ray absorption fine structure (NEXAFS) to investigate the hole transporting material (HTM) 2,2ʹ,7,7ʹ-tetrakis(N,N-di-p-methoxyphenylamine)- 9,9ʹ-spirobifluorene (Spiro-OMeTAD) and its most common dopants, lithium bis-(trifluoromethylsulfonyl) imide (LiTFSI), 4-tert-butylpiridine (tBP), and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ). By changing the angle of the sample with respect to the beam, the orientation of the molecules on the surface can be observed. The data suggest that it is difficult to determine any orientational preference for Spiro-OMeTAD deposited on a surface due to the 3D propeller-like geometry of this molecule. Both doped and undoped samples show thermal stability beyond the glass transition temperature of the molecules. Significant changes to the Spiro-OMeTAD spectra are observed with the addition of the dopants, in particular the C K-edge. Differences are also observed in the valence band spectra when dopants are added. It is also demonstrated how the doping combination of LiFTSI with tBP and, F4-TCNQ act as p-type dopants by altering the position of the HOMO levels. The F4-TCNQ induces a larger change in the HOMO levels when compared to the LiTFSI and tBP. These results are important to increase the understanding of Spiro-OMeTAD and the effect dopants have on this material for next generation solar cells.
published_date 0001-01-01T14:33:07Z
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score 11.013037

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