Computational selection of singlet fission colorants

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Computational selection of singlet fission colorants

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Computational selection of singlet fission colorants

Popis výsledku anglicky

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.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centrum pokročilé fotovoltaiky</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

1872-7999

Svazek periodika

1229

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

1-4

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85173547625