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Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry

Zilu Liu, Md Azimul Haque, Chris Savory Orcid Logo, Tianjun Liu Orcid Logo, Satoru Matsuishi, Oliver Fenwick Orcid Logo, David O. Scanlon Orcid Logo, Martijn A. Zwijnenburg Orcid Logo, Derya Baran, Bob C. Schroeder Orcid Logo

Faraday Discussions, Volume: 250, Pages: 377 - 389

Swansea University Author: Chris Savory Orcid Logo

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DOI (Published version): 10.1039/d3fd00139c

Abstract

Poly(nickel-benzene-1,2,4,5-tetrakis(thiolate)) (Ni-btt), an organometallic coordination polymer (OMCP) characterized by the coordination between benzene-1,2,4,5-tetrakis(thiolate) (btt) and Ni2+ ions, has been recognized as a promising p-type thermoelectric material. In this study, we employed a co...

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Published in: Faraday Discussions
ISSN: 1359-6640 1364-5498
Published: Royal Society of Chemistry (RSC) 2023
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URI: https://cronfa.swan.ac.uk/Record/cronfa70858
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In this study, we employed a constitutional isomer based on benzene-1,2,3,4-tetrakis(thiolate) (ibtt) to generate the corresponding isomeric polymer, poly(nickel-benzene-1,2,3,4-tetrakis(thiolate)) (Ni-ibtt). Comparative analysis of Ni-ibtt and Ni-btt reveals several common infrared (IR) and Raman features attributed to their similar square-planar nickel&#x2013;sulfur (Ni&#x2013;S) coordination. Nevertheless, these two polymer isomers exhibit substantially different backbone geometries. Ni-btt possesses a linear backbone, whereas Ni-ibtt exhibits a more undulating, zig-zag-like structure. Consequently, Ni-ibtt demonstrates slightly higher solubility and an increased bandgap in comparison to Ni-btt. The most noteworthy dissimilarity, however, manifests in their thermoelectric properties. While Ni-btt exhibits p-type behavior, Ni-ibtt demonstrates n-type carrier characteristics. This intriguing divergence prompted further investigation into the influence of OMCP backbone geometry on the electronic structure and, particularly, the thermoelectric properties of these materials.</abstract><type>Journal Article</type><journal>Faraday Discussions</journal><volume>250</volume><journalNumber/><paginationStart>377</paginationStart><paginationEnd>389</paginationEnd><publisher>Royal Society of Chemistry (RSC)</publisher><placeOfPublication/><isbnPrint/><isbnElectronic/><issnPrint>1359-6640</issnPrint><issnElectronic>1364-5498</issnElectronic><keywords/><publishedDay>7</publishedDay><publishedMonth>9</publishedMonth><publishedYear>2023</publishedYear><publishedDate>2023-09-07</publishedDate><doi>10.1039/d3fd00139c</doi><url/><notes/><college>COLLEGE NANME</college><department>Engineering and Applied Sciences School</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>EAAS</DepartmentCode><institution>Swansea University</institution><apcterm>Another institution paid the OA fee</apcterm><funders>ZL and TL were supported by the China Scholarship Council (CSC). 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spelling 2026-01-08T15:13:02.1206586 v2 70858 2025-11-06 Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry 1951890f7d79de7d173a378c5dc17bca 0000-0002-9052-7484 Chris Savory Chris Savory true false 2025-11-06 EAAS Poly(nickel-benzene-1,2,4,5-tetrakis(thiolate)) (Ni-btt), an organometallic coordination polymer (OMCP) characterized by the coordination between benzene-1,2,4,5-tetrakis(thiolate) (btt) and Ni2+ ions, has been recognized as a promising p-type thermoelectric material. In this study, we employed a constitutional isomer based on benzene-1,2,3,4-tetrakis(thiolate) (ibtt) to generate the corresponding isomeric polymer, poly(nickel-benzene-1,2,3,4-tetrakis(thiolate)) (Ni-ibtt). Comparative analysis of Ni-ibtt and Ni-btt reveals several common infrared (IR) and Raman features attributed to their similar square-planar nickel–sulfur (Ni–S) coordination. Nevertheless, these two polymer isomers exhibit substantially different backbone geometries. Ni-btt possesses a linear backbone, whereas Ni-ibtt exhibits a more undulating, zig-zag-like structure. Consequently, Ni-ibtt demonstrates slightly higher solubility and an increased bandgap in comparison to Ni-btt. The most noteworthy dissimilarity, however, manifests in their thermoelectric properties. While Ni-btt exhibits p-type behavior, Ni-ibtt demonstrates n-type carrier characteristics. This intriguing divergence prompted further investigation into the influence of OMCP backbone geometry on the electronic structure and, particularly, the thermoelectric properties of these materials. Journal Article Faraday Discussions 250 377 389 Royal Society of Chemistry (RSC) 1359-6640 1364-5498 7 9 2023 2023-09-07 10.1039/d3fd00139c COLLEGE NANME Engineering and Applied Sciences School COLLEGE CODE EAAS Swansea University Another institution paid the OA fee ZL and TL were supported by the China Scholarship Council (CSC). CNS acknowledges the Ramsay Memorial Fellowship Trust and UCL Department of Chemistry for the funding of a Ramsay Memorial Fellowship. The use of the UCL Myriad and Kathleen High Performance Computing Facilities (Myriad@UCL and Kathleen@UCL) is acknowledged in the production of this work. SM acknowledges MEXT Elements Strategy Initiative to Form Core Research Center (Grant JPMXP0112101001)for nancial support. OFisfundedbyaRoyalSociety University Research Fellowship (UF140372 and URF/R/201013). BCS and MAZ acknowledge the EPSRC (Grant EP/R034540/1, Defect Functionalized Sustainable Energy Materials: from Design to Devices Application). BCS acknowledge the UK Research and Innovation for Future Leaders Fellowship no. MR/S031952/1 for nancial support. 2026-01-08T15:13:02.1206586 2025-11-06T16:49:53.1941367 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemistry Zilu Liu 1 Md Azimul Haque 2 Chris Savory 0000-0002-9052-7484 3 Tianjun Liu 0000-0002-3630-0414 4 Satoru Matsuishi 5 Oliver Fenwick 0000-0001-7499-5117 6 David O. Scanlon 0000-0001-9174-8601 7 Martijn A. Zwijnenburg 0000-0001-5291-2130 8 Derya Baran 9 Bob C. Schroeder 0000-0002-9793-631x 10 70858__35932__885782402e6a43229e52dbbf5628d743.pdf 70858.VoR.pdf 2026-01-08T15:11:07.9899860 Output 720585 application/pdf Version of Record true This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by/3.0/
title Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
spellingShingle Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
Chris Savory
title_short Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
title_full Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
title_fullStr Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
title_full_unstemmed Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
title_sort Controlling the thermoelectric properties of organo-metallic coordination polymers through backbone geometry
author_id_str_mv 1951890f7d79de7d173a378c5dc17bca
author_id_fullname_str_mv 1951890f7d79de7d173a378c5dc17bca_***_Chris Savory
author Chris Savory
author2 Zilu Liu
Md Azimul Haque
Chris Savory
Tianjun Liu
Satoru Matsuishi
Oliver Fenwick
David O. Scanlon
Martijn A. Zwijnenburg
Derya Baran
Bob C. Schroeder
format Journal article
container_title Faraday Discussions
container_volume 250
container_start_page 377
publishDate 2023
institution Swansea University
issn 1359-6640
1364-5498
doi_str_mv 10.1039/d3fd00139c
publisher Royal Society of Chemistry (RSC)
college_str Faculty of Science and Engineering
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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 - Chemistry{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemistry
document_store_str 1
active_str 0
description Poly(nickel-benzene-1,2,4,5-tetrakis(thiolate)) (Ni-btt), an organometallic coordination polymer (OMCP) characterized by the coordination between benzene-1,2,4,5-tetrakis(thiolate) (btt) and Ni2+ ions, has been recognized as a promising p-type thermoelectric material. In this study, we employed a constitutional isomer based on benzene-1,2,3,4-tetrakis(thiolate) (ibtt) to generate the corresponding isomeric polymer, poly(nickel-benzene-1,2,3,4-tetrakis(thiolate)) (Ni-ibtt). Comparative analysis of Ni-ibtt and Ni-btt reveals several common infrared (IR) and Raman features attributed to their similar square-planar nickel–sulfur (Ni–S) coordination. Nevertheless, these two polymer isomers exhibit substantially different backbone geometries. Ni-btt possesses a linear backbone, whereas Ni-ibtt exhibits a more undulating, zig-zag-like structure. Consequently, Ni-ibtt demonstrates slightly higher solubility and an increased bandgap in comparison to Ni-btt. The most noteworthy dissimilarity, however, manifests in their thermoelectric properties. While Ni-btt exhibits p-type behavior, Ni-ibtt demonstrates n-type carrier characteristics. This intriguing divergence prompted further investigation into the influence of OMCP backbone geometry on the electronic structure and, particularly, the thermoelectric properties of these materials.
published_date 2023-09-07T05:33:48Z
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score 11.09613

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