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On the Possibility of Singlet Fission in Crystalline Quaterrylene

On the Possibility of Singlet Fission in Crystalline Quaterrylene

Xiaopeng Wang, Xingyu Liu, Cameron Cook, Bohdan Schatschneider, Noa Marom

J Chem Phys. 2018 May 14;148(18):184101.

PMID: 29764134

Abstract:

Singlet fission (SF), the spontaneous down-conversion of a singlet exciton into two triplet excitons residing on neighboring molecules, is a promising route to improve organic photovoltaic (OPV) device efficiencies by harvesting two charge carriers from one photon. However, only a few materials have been discovered that exhibit intermolecular SF in the solid state, most of which are acene derivatives. Recently, there has been a growing interest in rylenes as potential SF materials. We use many-body perturbation theory in the GW approximation and the Bethe-Salpeter equation to investigate the possibility of intermolecular SF in crystalline perylene and quaterrylene. A new method is presented for determining the percent charge transfer (%CT) character of an exciton wave-function from double-Bader analysis. This enables relating exciton probability distributions to crystal packing. Based on comparison to known and predicted SF materials with respect to the energy conservation criterion (ES-2ET) and %CT, crystalline quaterrylene is a promising candidate for intermolecular SF. Furthermore, quaterrylene is attractive for OPV applications, thanks to its high stability and narrow optical gap. Perylene is not expected to exhibit SF; however, it is a promising candidate for harvesting sub-gap photons by triplet-triplet annihilation.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP188738	Quaterrylene		188-73-8	Price

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