Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10256592" target="_blank" >RIV/61989100:27740/25:10256592 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s00214-024-03166-1" target="_blank" >https://link.springer.com/article/10.1007/s00214-024-03166-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-024-03166-1" target="_blank" >10.1007/s00214-024-03166-1</a>
Alternative languages
Result language
angličtina
Original language name
Unraveling the competition between charge and energy transfer in 0D/2D nanographene-graphene heterojunctions
Original language description
The charge and energy transfer processes in photoexcited 0D/2D donor/graphene heterojunctions occur through multiple different pathways. A donor deexcitation event occurring in the most prevalent Förster energy transfer mechanism (strongly favored over Dexter transfer in van der Waals heterojunctions) prevents charge transfer from taking place, thus creating a competition between the two processes. By applying a robust computational approach, we describe the two processes from first principles and quantify their rates using Förster and Marcus theories. We consider nanojunctions where the donor are nanographenes with varying size and symmetry, and discern important trends, e.g., the symmetry-induced quenching, or the enhancement due to increased size. We observe that heterojunctions where nanographenes do not have a center of symmetry show decreased photoinduced hole and energy transfer rates, which can then be recovered by increasing the delocalization length, whereas for centrosymmetric nanographenes both hole and energy transfer processes are enhanced. Nevertheless, the hole transfer rate dominates over the energy transfer process, providing a new computation-driven design principle for obtaining a high-charge transfer junction with minimized contribution of the competing energy transfer. © The Author(s) 2024.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
O - Projekt operacniho programu
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Theoretical Chemistry Accounts
ISSN
1432-881X
e-ISSN
1432-2234
Volume of the periodical
144
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
14
UT code for WoS article
001385148100001
EID of the result in the Scopus database
2-s2.0-85213261328