Connecting Molecular Conformation to Aggregation in P3HT Using Near Edge X-ray Absorption Fine Structure Spectroscopy
| dc.contributor.author | Martinson, Mercedes | |
| dc.contributor.author | Urquhart, Stephen | |
| dc.contributor.author | Eger, Shaylin | |
| dc.contributor.author | Murcia, Victor | |
| dc.contributor.author | Ade, Harald | |
| dc.contributor.author | Collins, Brian | |
| dc.date.accessioned | 2019-12-21T17:16:56Z | |
| dc.date.available | 2019-12-21T17:16:56Z | |
| dc.date.issued | 10/11/2017 | |
| dc.description.abstract | Carbon 1s Near Edge X-ray Absorption Fine Structure (NEXAFS) and UV-vis spectroscopy are used to examine differences between highly aggregated and poorly aggregated forms of the polymer poly(3-hexylthiophene) (P3HT), based on as-cast and annealed regio-random and regio-regular P3HT samples. UV-vis spectra show characteristic signatures of unaggregated P3HT in regio-random P3HT, and of H-aggregation in regio-regular P3HT samples. Distinct spectroscopic differences, including energy shifts, are observed in the NEXAFS spectra of aggregated P3HT relative to the unaggregated forms. These differences are reproduced with Transition – Potential Density Functional Theory (TP-DFT) calculations which explore aggregation and molecular confirmation. Differences in the NEXAFS spectra of P3HT are assigned to thiophene backbone twisting in the unaggregated forms of P3HT, and to various degrees of chain planarization in aggregated forms of P3HT that also correlate to the exciton bandwidth. These results open up the prospect of charactering conformation and related difficult to assess structural details through NEXAFS spectroscopy and correlative theory and electronic structure analysis. | en_US |
| dc.description.sponsorship | Nature Sciences and Engineering Research Council (Canada). US Department of Energy, Office of Science, Basic Energy Science, Division of Materials Science and Engineering | en_US |
| dc.description.version | Peer Reviewed | en_US |
| dc.identifier.citation | S.G. Urquhart, M. Martinson, S. Eger, V. Murcia, H. Ade, and B.A. Collins, 2017. Connecting Molecular Conformation to Aggregation in P3HT Using Near Edge X-ray Absorption Fine Structure Spectroscopy, J. Phys. Chem. C, 121, 21720021728. DOI: 10.1021/acs.jpcc.7b07143 | en_US |
| dc.identifier.doi | 10.1021/acs.jpcc.7b07143 | |
| dc.identifier.uri | http://hdl.handle.net/10388/12498 | |
| dc.language.iso | en | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.subject | X-ray absorption near edge spectroscopy | en_US |
| dc.subject | Thiophenes | en_US |
| dc.subject | Organic polymers | en_US |
| dc.subject | Crystal structure | en_US |
| dc.title | Connecting Molecular Conformation to Aggregation in P3HT Using Near Edge X-ray Absorption Fine Structure Spectroscopy | en_US |
| dc.type | Article | en_US |