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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

  • Czech description

Classification

  • Type

    J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database

  • CEP classification

  • 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

  • EID of the result in the Scopus database

    2-s2.0-85173547625