Issue 13, 2024

Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset

Abstract

Organic photovoltaics (OPVs) are promising candidates for solar-energy conversion, with device efficiencies continuing to increase. However, the precise mechanism of how charges separate in OPVs is not well understood because low dielectric constants produce a strong attraction between the charges, which they must overcome to separate. Separation has been thought to require energetic offsets at donor–acceptor interfaces, but recent materials have enabled efficient charge generation with small offsets, or with none at all in neat materials. Here, we extend delocalised kinetic Monte Carlo (dKMC) to develop a three-dimensional model of charge generation that includes disorder, delocalisation, and polaron formation in every step from photoexcitation to charge separation. Our simulations show that delocalisation dramatically increases charge-generation efficiency, partly by enabling excitons to dissociate in the bulk. Therefore, charge generation can be efficient even in devices with little to no energetic offset, including neat materials. Our findings demonstrate that the underlying quantum-mechanical effect that improves the charge-separation kinetics is faster and longer-distance hops between delocalised states, mediated by hybridised states of exciton and charge-transfer character.

Graphical abstract: Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset

Supplementary files

Article information

Article type
Edge Article
Submitted
12 Oct 2023
Accepted
07 Feb 2024
First published
08 Feb 2024
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2024,15, 4779-4789

Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset

D. Balzer and I. Kassal, Chem. Sci., 2024, 15, 4779 DOI: 10.1039/D3SC05409H

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