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Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study

Jones, M.L.; Dyer, R.; Clarke, N.; Groves, C.

Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study Thumbnail


Authors

M.L. Jones

R. Dyer

N. Clarke



Abstract

Kinetic Monte Carlo simulations are used to examine the effect of high-energy, ‘hot’ delocalised charge transfer (HCT) states for donor:acceptor and mixed:aggregate blends, the latter relating to polymer:fullerene photovoltaic devices. Increased fullerene aggregation is shown to enhance charge generation and short-circuit device current – largely due to the increased production of HCT states at the aggregate interface. However, the instances where HCT states are predicted to give internal quantum efficiencies in the region of 50% do not correspond to HCT delocalisation or electron mobility measured in experiments. These data therefore suggest that HCT states are not the primary cause of high quantum efficiencies in some polymer:fullerene OPVs. Instead it is argued that HCT states are responsible for the fast charge generation seen in spectroscopy, but that regional variation in energy levels are the cause of long-term, efficient free-charge generation.

Citation

Jones, M., Dyer, R., Clarke, N., & Groves, C. (2014). Are hot charge transfer states the primary cause of efficient free-charge generation in polymer:fullerene organic photovoltaic devices? A kinetic Monte Carlo study. Physical Chemistry Chemical Physics, 16(38), 20310-20320. https://doi.org/10.1039/c4cp01626b

Journal Article Type Article
Acceptance Date May 29, 2014
Online Publication Date Jun 19, 2014
Publication Date Oct 14, 2014
Deposit Date Apr 17, 2014
Publicly Available Date Mar 28, 2024
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 16
Issue 38
Pages 20310-20320
DOI https://doi.org/10.1039/c4cp01626b

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