Tanner S Volek, Zachary T Armstrong, Jakub K Sowa, Kelly S Wilson, Miriam Bohlmann Kunz, Kajari Bera, MaKenna Koble, Renee R Frontiera, Peter J Rossky, Martin T Zanni, Sean T Roberts
Materials that undergo singlet fission are of interest for their use in light-harvesting, photocatalysis, and quantum information science, but their ability to undergo fission can be sensitive to local variations in molecular packing. Herein we employ transient absorption microscopy, molecular dynamics simulations, and electronic structure calculations to interrogate how structures found at the edges of orthorhombic rubrene crystals impact singlet fission. Within a micrometer-scale spatial region at the edges of rubrene crystals, we find that the rate of singlet fission increases nearly 4-fold...
December 13, 2023: Journal of Physical Chemistry Letters