J. Terence Blaskovits^1*, Maria Fumanal^1*, Sergi Vela^1*, Yuri Cho^1*, Clémence Corminboeuf^1*

1 Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: jacob.blaskovits@epfl.ch, maria.fumanal@epfl.ch, sergi.vela@epfl.ch, yuri.cho@epfl.ch, clemence.corminboeuf@epfl.ch

DOI10.24435/materialscloud:m1-dg [version v1]

Publication date: Dec 01, 2021

How to cite this record

J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Yuri Cho, Clémence Corminboeuf, Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks, Materials Cloud Archive 2021.204 (2021), doi: 10.24435/materialscloud:m1-dg.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
relevant_dimer_data.csv MD5md5:bcfde31e1c08f5defa71b01073c0d57d	117.7 KiB	Summary of all data for donor-acceptor dimers
relevant_monomer_data.csv MD5md5:8192479718e2632ed61f5b881f81826d	5.9 KiB	Summary of all data for non-oxidized and oxidized building blocks
README MD5md5:d6d6f2bd8fae024d75b65f468d84448e	4.0 KiB	Readme file with information on the database folder and contents of csv files
ALL_DATA_SF_paper_3.tar.bz2 MD5md5:682b777c569f537d4ec231a2d38df603	464.2 MiB	Compressed folder containing all computations reported in the paper

License

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External references

Keywords

EPFL singlet fission excited states conjugated polymers donor-acceptor systems