Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00568115" target="_blank" >RIV/61388963:_____/23:00568115 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/23:43926052
Result on the web
<a href="https://doi.org/10.1021/acs.chemmater.2c03444" target="_blank" >https://doi.org/10.1021/acs.chemmater.2c03444</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.chemmater.2c03444" target="_blank" >10.1021/acs.chemmater.2c03444</a>
Alternative languages
Result language
angličtina
Original language name
Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization
Original language description
The efficiency of solar cells may be improved by using singlet fission (SF), in which one singlet exciton splits into two triplet excitons. SF occurs in molecular crystals. A molecule may crystallize in more than one form, a phenomenon known as polymorphism. Crystal structure may affect SF performance. In the common form of tetracene, SF is experimentally known to be slightly endoergic. A second, metastable polymorph of tetracene has been found to exhibit better SF performance. Here, we conduct inverse design of the crystal packing of tetracene using a genetic algorithm (GA) with a fitness function tailored to simultaneously optimize the SF rate and the lattice energy. The property-based GA successfully generates more structures predicted to have higher SF rates and provides insight into packing motifs associated with improved SF performance. We find a putative polymorph predicted to have superior SF performance to the two forms of tetracene, whose structures have been determined experimentally. The putatuve structure has a lattice energy within 1.5 kJ/mol of the most stable common form of tetracene.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry of Materials
ISSN
0897-4756
e-ISSN
1520-5002
Volume of the periodical
35
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
1373-1386
UT code for WoS article
000924014100001
EID of the result in the Scopus database
2-s2.0-85146843716