Resonant Tender X‑ray Diffraction for Disclosing the Molecular Packing of Paracrystalline Conjugated Polymer Films
The performance of optoelectronic devices based on conjugated polymers is critically dependent upon molecular packing; however, the paracrystalline nature of these materials limits the amount of information that can be extracted from conventional X-ray diffraction. Resonant diffraction (also known a...
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Veröffentlicht in: | Journal of the American Chemical Society 2021-01, Vol.143 (3), p.1409-1415 |
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description | The performance of optoelectronic devices based on conjugated polymers is critically dependent upon molecular packing; however, the paracrystalline nature of these materials limits the amount of information that can be extracted from conventional X-ray diffraction. Resonant diffraction (also known as anomalous diffraction) occurs when the X-ray energy used coincides with an X-ray absorption edge in one of the constituent elements in the sample. The rapid changes in diffraction intensity that occur as the X-ray energy is varied across an absorption edge provide additional information that is lost in a conventional nonresonant experiment. Taking advantage of the fact that many conjugated polymers contain sulfur as heteroatoms, this work reveals pronounced resonant diffraction effects at the sulfur K-edge with a particular focus on the well-studied electron transporting polymer poly([N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)), P(NDI2OD-T2). The observed behavior is found to be consistent with the theory of resonant diffraction, and by simulating the energy-dependent peak intensity based on proposed crystal structures for P(NDI2OD-T2), we find that resonant diffraction can discriminate between different crystalline packing structures. The utilization of resonant diffraction opens up a new way to unlock important microstructural information about conjugated polymers for which only a handful of diffraction peaks are typically available. |
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Taking advantage of the fact that many conjugated polymers contain sulfur as heteroatoms, this work reveals pronounced resonant diffraction effects at the sulfur K-edge with a particular focus on the well-studied electron transporting polymer poly([N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)), P(NDI2OD-T2). The observed behavior is found to be consistent with the theory of resonant diffraction, and by simulating the energy-dependent peak intensity based on proposed crystal structures for P(NDI2OD-T2), we find that resonant diffraction can discriminate between different crystalline packing structures. 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(BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)</creatorcontrib><title>Resonant Tender X‑ray Diffraction for Disclosing the Molecular Packing of Paracrystalline Conjugated Polymer Films</title><title>Journal of the American Chemical Society</title><addtitle>J. Am. Chem. Soc</addtitle><description>The performance of optoelectronic devices based on conjugated polymers is critically dependent upon molecular packing; however, the paracrystalline nature of these materials limits the amount of information that can be extracted from conventional X-ray diffraction. Resonant diffraction (also known as anomalous diffraction) occurs when the X-ray energy used coincides with an X-ray absorption edge in one of the constituent elements in the sample. The rapid changes in diffraction intensity that occur as the X-ray energy is varied across an absorption edge provide additional information that is lost in a conventional nonresonant experiment. Taking advantage of the fact that many conjugated polymers contain sulfur as heteroatoms, this work reveals pronounced resonant diffraction effects at the sulfur K-edge with a particular focus on the well-studied electron transporting polymer poly([N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)), P(NDI2OD-T2). The observed behavior is found to be consistent with the theory of resonant diffraction, and by simulating the energy-dependent peak intensity based on proposed crystal structures for P(NDI2OD-T2), we find that resonant diffraction can discriminate between different crystalline packing structures. The utilization of resonant diffraction opens up a new way to unlock important microstructural information about conjugated polymers for which only a handful of diffraction peaks are typically available.</description><subject>conjugated polymers</subject><subject>MATERIALS SCIENCE</subject><subject>physical and chemical processes</subject><subject>scattering</subject><subject>sulfur</subject><subject>x-rays</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNptkbtuFDEUhi0EIptAlzqyqCgyiS9je6ZEC7lIQURRkOgsr-c4mcVjB9tTbMcr5BV5ErzaBRqqc9F3_qNzfoSOKTmjhNHztbH5jFhKFKMv0IIKRhpBmXyJFoQQ1qhO8gN0mPO6li3r6Gt0wDnvBVNygcod5BhMKPgewgAJf_v18zmZDf44OpeMLWMM2MVU62x9zGN4wOUR8Ofowc7eJHxr7PdtN7qa1om0ycV4PwbAyxjW84MpMODb6DdTlb8Y_ZTfoFfO-Axv9_EIfb34dL-8am6-XF4vP9w0phWiNIOkHV0R0SoirJV9JzrOu84JrlqxkpIB4xKEA0dbS6USfauM64G0YJS1Az9C73a6MZdRZzsWsI82hgC2aKqkVB2t0Psd9JTijxly0VM9Fbw3AeKcNWuV4D3vJavo6Q61KeacwOmnNE4mbTQlemuG3pqh92ZU_GSvPK8mGP7Cf77_b_V2ah3nFOo3_q_1G8OOk4I</recordid><startdate>20210127</startdate><enddate>20210127</enddate><creator>Freychet, Guillaume</creator><creator>Gann, Eliot</creator><creator>Thomsen, Lars</creator><creator>Jiao, Xuechen</creator><creator>McNeill, Christopher R</creator><general>American Chemical Society</general><general>American Chemical Society (ACS)</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OIOZB</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0001-5221-878X</orcidid><orcidid>https://orcid.org/0000-0001-5570-8880</orcidid><orcidid>https://orcid.org/0000-0001-7387-0275</orcidid><orcidid>https://orcid.org/0000000173870275</orcidid><orcidid>https://orcid.org/000000015221878X</orcidid><orcidid>https://orcid.org/0000000155708880</orcidid></search><sort><creationdate>20210127</creationdate><title>Resonant Tender X‑ray Diffraction for Disclosing the Molecular Packing of Paracrystalline Conjugated Polymer Films</title><author>Freychet, Guillaume ; Gann, Eliot ; Thomsen, Lars ; Jiao, Xuechen ; McNeill, Christopher R</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a455t-d6181b054705cc698583388f53745b662e236e5fef14c1675947af9e04ea7ccd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>conjugated polymers</topic><topic>MATERIALS SCIENCE</topic><topic>physical and chemical processes</topic><topic>scattering</topic><topic>sulfur</topic><topic>x-rays</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Freychet, Guillaume</creatorcontrib><creatorcontrib>Gann, Eliot</creatorcontrib><creatorcontrib>Thomsen, Lars</creatorcontrib><creatorcontrib>Jiao, Xuechen</creatorcontrib><creatorcontrib>McNeill, Christopher R</creatorcontrib><creatorcontrib>Brookhaven National Lab. 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Soc</addtitle><date>2021-01-27</date><risdate>2021</risdate><volume>143</volume><issue>3</issue><spage>1409</spage><epage>1415</epage><pages>1409-1415</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><abstract>The performance of optoelectronic devices based on conjugated polymers is critically dependent upon molecular packing; however, the paracrystalline nature of these materials limits the amount of information that can be extracted from conventional X-ray diffraction. Resonant diffraction (also known as anomalous diffraction) occurs when the X-ray energy used coincides with an X-ray absorption edge in one of the constituent elements in the sample. The rapid changes in diffraction intensity that occur as the X-ray energy is varied across an absorption edge provide additional information that is lost in a conventional nonresonant experiment. Taking advantage of the fact that many conjugated polymers contain sulfur as heteroatoms, this work reveals pronounced resonant diffraction effects at the sulfur K-edge with a particular focus on the well-studied electron transporting polymer poly([N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)), P(NDI2OD-T2). The observed behavior is found to be consistent with the theory of resonant diffraction, and by simulating the energy-dependent peak intensity based on proposed crystal structures for P(NDI2OD-T2), we find that resonant diffraction can discriminate between different crystalline packing structures. 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title | Resonant Tender X‑ray Diffraction for Disclosing the Molecular Packing of Paracrystalline Conjugated Polymer Films |
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