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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. and Dyer, R. and Clarke, N. and 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). pp. 20310-20320.

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.

Item Type:Article
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1039/c4cp01626b
Publisher statement:This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Date accepted:29 May 2014
Date deposited:23 July 2014
Date of first online publication:19 June 2014
Date first made open access:No date available

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