Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation.

ABSTRACT: Singlet fission (SF), a multiexciton generation process, has been proposed as an alternative to enhance the performance of solar cells. The gas phase dimer model has shown its utility to study this process, but it does not always cover all the physics and the effect of the surrounding atoms has to be included in such cases. In this contribution, we explore the influence of crystal packing on the electronic couplings, and on the so-called exciton descriptors and electron-hole correlation plots. We have studied three tetracene dimers extracted from the crystal structure, as well as several dimers and trimers of the α and β polymorphs of 1,3-diphenylisobenzofuran (DPBF). These polymorphs show different SF yields. Our results highlight that the character of the excited states of tetracene depe

SUBMITTER: Aguilar Suarez LE 

PROVIDER: S-EPMC8284770 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature