دورية أكاديمية
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains.
| العنوان: | A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains. |
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| المؤلفون: | Miranda RP; UCL Department of Physics and Astronomy, University College London, London, United Kingdom. r.miranda@ucl.ac.uk, Fisher AJ, Stella L, Horsfield AP |
| المصدر: | The Journal of chemical physics [J Chem Phys] 2011 Jun 28; Vol. 134 (24), pp. 244102. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: New York, NY : American Institute of Physics Original Publication: Lancaster, Pa., American Institute of Physics. |
| مواضيع طبية MeSH: | Electrons*, Polymers/*chemistry, Computer Simulation ; Models, Chemical ; Molecular Dynamics Simulation ; Photochemistry ; Quantum Theory |
| مستخلص: | Conjugated polymers have attracted considerable attention in the last few decades due to their potential for optoelectronic applications. A key step that needs optimisation is charge carrier separation following photoexcitation. To understand better the dynamics of the exciton prior to charge separation, we have performed simulations of the formation and dynamics of localised excitations in single conjugated polymer strands. We use a nonadiabatic molecular dynamics method which allows for the coupled evolution of the nuclear degrees of freedom and of multiconfigurational electronic wavefunctions. We show the relaxation of electron-hole pairs to form excitons and oppositely charged polaron pairs and discuss the modifications to the relaxation process predicted by the inclusion of the Coulomb interaction between the carriers. The issue of charge photogeneration in conjugated polymers in dilute solution is also addressed. |
| المشرفين على المادة: | 0 (Polymers) |
| تواريخ الأحداث: | Date Created: 20110705 Date Completed: 20111020 Latest Revision: 20110704 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1063/1.3600404 |
| PMID: | 21721607 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Scitation. | تدمد: | 1089-7690 |
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| DOI: | 10.1063/1.3600404 |