Computational selection of singlet fission colorants

Abstract

Singlet fission allows the generation of two low-energy triplet excitons through the absorption of one high-energy photon. These triplets can be eventually injected into a photovoltaic device, boosting its efficiency. Most of the singlet fission materials proposed so far lack stability under sunlight irradiation, which is an extremely limiting factor. Consequently, inherently photostable materials such as colorants are promising candidates for new singlet fission materials. In this study, the excited states of 7707 colorants stored in the PUBCHEM database have been computed. The most promising colorants were classified as quinone derivatives (aminoanthraquinones, dioxazines, crystal violet derivatives, etc…), short acene-based dyes (anthracene, natphacene, etc…), squarates, oxindole-containing dyes, and Pechmann's dyes. Most of the colorants proposed in this work are unrelated to the commonly investigated singlet fission materials. This study thus indicates very promising alternative singlet fission materials, which can be experimentally tested.