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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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