Computational selection of singlet fission colorants
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F23%3A00368702" target="_blank" >RIV/68407700:21230/23:00368702 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.comptc.2023.114343" target="_blank" >https://doi.org/10.1016/j.comptc.2023.114343</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2023.114343" target="_blank" >10.1016/j.comptc.2023.114343</a>
Alternative languages
Result language
angličtina
Original language name
Computational selection of singlet fission colorants
Original language description
Singlet fission allows the generation of two low-energy triplet excitons through the absorption of one high-energy photon. These triplets can be eventually injected into a photovoltaic device, boosting its efficiency. Most of the singlet fission materials proposed so far lack stability under sunlight irradiation, which is an extremely limiting factor. Consequently, inherently photostable materials such as colorants are promising candidates for new singlet fission materials. In this study, the excited states of 7707 colorants stored in the PUBCHEM database have been computed. The most promising colorants were classified as quinone derivatives (aminoanthraquinones, dioxazines, crystal violet derivatives, etc...), short acene-based dyes (anthracene, natphacene, etc...), squarates, oxindole-containing dyes, and Pechmann’s dyes. Most of the colorants proposed in this work are unrelated to the commonly investigated singlet fission materials. This study thus indicates very promising alternative singlet fission materials, which can be experimentally tested.
Czech name
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Czech description
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Classification
Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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OECD FORD branch
20501 - Materials engineering
Result continuities
Project
<a href="/en/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centre of Advanced Photovoltaics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
Computational and Theoretical Chemistry
ISSN
2210-271X
e-ISSN
1872-7999
Volume of the periodical
1229
Issue of the periodical within the volume
November
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
1-4
UT code for WoS article
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EID of the result in the Scopus database
2-s2.0-85173547625