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Charge dynamics in organic photovoltaic materials : interplay between quantum diffusion and quantum relaxation
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Lee, Myeong H., Aragó, Juan and Troisi, Alessandro (2015) Charge dynamics in organic photovoltaic materials : interplay between quantum diffusion and quantum relaxation. The Journal of Physical Chemistry Part C, 119 (27). pp. 14989-14998. doi:10.1021/acs.jpcc.5b03989 ISSN 1932-7447.
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WRAP_1373481-ch-151015-cs_v10 (1).pdf - Accepted Version - Requires a PDF viewer. Download (1437Kb) | Preview |
Official URL: http://dx.doi.org/10.1021/acs.jpcc.5b03989
Abstract
This paper discusses the mechanism of generation of free charges in organic photovoltaic cells (OPV) from electrostatically bound electron–hole pairs. The efficiency of this process is explained when interfacial charge-transfer (CT) states are generated by direct optical excitation. We used semiclassical quantum dynamics at a short time scale (∼100 fs) and Redfield theory at a relatively long time scale (∼10–100 ps) to cover both the process of dissociation and the relaxation to the lowest energy state. Our calculations suggest that a CT state with an intermediate electron–hole separation can evolve into a charge-separated (CS) state on ultrafast time scales (∼100 fs) as a result of quantum diffusion. On long time scales, however, the CS states ultimately relax to the low-energy CT states due to the interaction with the thermal bath, indicating that the yield of free charge carrier generation is determined by the interplay between ultrafast charge separation, due to quantum diffusion, and the much slower quantum relaxation process.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Photovoltaic cells, Density matrices | ||||||||
Journal or Publication Title: | The Journal of Physical Chemistry Part C | ||||||||
Publisher: | American Chemical Society | ||||||||
ISSN: | 1932-7447 | ||||||||
Official Date: | 2 June 2015 | ||||||||
Dates: |
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Volume: | 119 | ||||||||
Number: | 27 | ||||||||
Number of Pages: | 10 | ||||||||
Page Range: | pp. 14989-14998 | ||||||||
DOI: | 10.1021/acs.jpcc.5b03989 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 31 December 2015 | ||||||||
Date of first compliant Open Access: | 29 June 2016 | ||||||||
Funder: | European Research Council (ERC), Marie Curie Intra-European Fellowship (IEF) | ||||||||
Grant number: | 615834 (ERC), FP7-PEOPLE-2012-IEF-329513 (IEF) |
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