Abstract
Fission of a spin-singlet exciton into two triplet excitons, if realized in disordered organic solid, could revolutionize low-cost fabrication of efficient solar cells. Here, a divide-conquer-recombine approach involving nonadiabatic quantum molecular dynamics and kinetic Monte Carlo simulations identifies the key molecular geometry and exciton-flow-network topology for singlet-fission “hot spots” in amorphous diphenyl tetracene, where fission occurs preferentially. The simulation reveals the molecular origin of experimentally observed two time scales in exciton population dynamics and may pave a way to nanostructural design of efficient solar cells from first principles.
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