دورية أكاديمية
Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis.
| العنوان: | Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis. |
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| المؤلفون: | Böckmann M; Institut für Festkörpertheorie, Westfälische Wilhelms-Universität Münster and Center for Multiscale Theory & Computation, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany. marcus.boeckmann@uni-muenster.de., Schemme T; Institut für Angewandte Physik, Westfälische Wilhelms-Universität Münster, Corrensstr. 2/4, 48149 Münster, Germany., de Jong DH; Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster and Center for Multiscale Theory & Computation, Corrensstr. 28/30, 48149 Münster, Germany., Denz C; Institut für Angewandte Physik, Westfälische Wilhelms-Universität Münster, Corrensstr. 2/4, 48149 Münster, Germany., Heuer A; Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster and Center for Multiscale Theory & Computation, Corrensstr. 28/30, 48149 Münster, Germany., Doltsinis NL; Institut für Festkörpertheorie, Westfälische Wilhelms-Universität Münster and Center for Multiscale Theory & Computation, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany. marcus.boeckmann@uni-muenster.de. |
| المصدر: | Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2015 Nov 21; Vol. 17 (43), pp. 28616-25. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: PubMed not MEDLINE |
| أسماء مطبوعة: | Original Publication: Cambridge [England] : Royal Society of Chemistry, c1999- |
| مستخلص: | Optical absorption spectra of poly(3-hexylthiophene) (P3HT) are calculated in solution, spin-coated thin films, and the bulk crystal using a multiscale simulation approach. The structure of the amorphous thin film is obtained from coarse grained molecular dynamics (MD) simulations and subsequent back-mapping onto an atomistic force field representation. The absorption spectra are computed using TDDFT by statistically averaging over an ensemble of molecules taken from the MD simulations. Experimental UV/Vis spectra of spin-coated thin films and solutions are recorded with varying ratios of 'good' versus 'poor' solvent. The theoretical approach is able to faithfully predict the spectral position in the various phases and offers fundamental insight into the cause of any spectral shifts. The position of the main absorption peak is found to be chiefly determined by the level of torsion between the thiophene rings inside each molecule, while intermolecular effects are less important. Hence, optical absorption spectra hold valuable clues about the microscopic structure of disordered P3HT phases. |
| تواريخ الأحداث: | Date Created: 20151008 Date Completed: 20160129 Latest Revision: 20151029 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1039/c5cp03665h |
| PMID: | 26443229 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1463-9084 |
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| DOI: | 10.1039/c5cp03665h |