Publication date: Dec 01, 2021
Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S1 energy must be at least twice that of T1 - has limited the range of materials capable of SF. We propose heteroatom oxidation as a robust strategy to achieve sufficient S1/T1 splitting, and demonstrate the potential of this approach for intramolecular SF.
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|117.7 KiB||Summary of all data for donor-acceptor dimers|
|5.9 KiB||Summary of all data for non-oxidized and oxidized building blocks|
|4.0 KiB||Readme file with information on the database folder and contents of csv files|
|464.2 MiB||Compressed folder containing all computations reported in the paper|