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Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization
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SYSNO ASEP 0568115 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization Tvůrce(i) Tom, R. (US)
Gao, S. (US)
Yang, Y. (US)
Zhao, K. (US)
Bier, I. (US)
Buchanan, E. A. (US)
Zaykov, Alexandr (UOCHB-X) ORCID
Havlas, Zdeněk (UOCHB-X) RID, ORCID
Michl, Josef (UOCHB-X) RID, ORCID
Marom, N. (US)Zdroj.dok. Chemistry of Materials. - : American Chemical Society - ISSN 0897-4756
Roč. 35, č. 3 (2023), s. 1373-1386Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova crystal structure prediction ; exciton fission ; thin film Obor OECD Physical chemistry Výzkumná infrastruktura e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Způsob publikování Open access Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000924014100001 EID SCOPUS 85146843716 DOI 10.1021/acs.chemmater.2c03444 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2024 Elektronická adresa https://doi.org/10.1021/acs.chemmater.2c03444
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