Energy transfer between Si nanocrystals and protoporphyrin molecules as a function of distance, orientation and size

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10454795" target="_blank" >RIV/00216208:11320/23:10454795 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68407700:21230/23:00367063

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=aIut9N6S_k" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=aIut9N6S_k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.27071" target="_blank" >10.1002/jcc.27071</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Energy transfer between Si nanocrystals and protoporphyrin molecules as a function of distance, orientation and size

Popis výsledku v původním jazyce

The interaction between protoporphyrin molecules (donor) and Si nanocrystals (acceptor) up to 2.5 nm for varying distances and orientations is studied by DFT, semi-empirical and TDDFT methods. Simulations show an effect on electronic structure, indicative of electron charge transfer in parallel orientation and small distances and nonelectron energy transfer for different orientations and larger distances. An absorption-emission spectral overlap is observed. The calculations of coupling and energy transfer rates show a distance dependence typical of fluorescence resonance energy transfer (FRET) in the long range, while in the short and ultra-short range the distance dependence indicates electron transfer in addition to FRET. The Si NCs with the smallest size yield larger couplings than the larger nanocrystals. The PPIX/Si NC coupling was enhanced by adding a plasmon nanoparticle as a bridge in the donor-acceptor system. Results using Au nanoparticles show increased energy transfer rates up to 104 and lower distance dependence.

Název v anglickém jazyce

Energy transfer between Si nanocrystals and protoporphyrin molecules as a function of distance, orientation and size

Popis výsledku anglicky

The interaction between protoporphyrin molecules (donor) and Si nanocrystals (acceptor) up to 2.5 nm for varying distances and orientations is studied by DFT, semi-empirical and TDDFT methods. Simulations show an effect on electronic structure, indicative of electron charge transfer in parallel orientation and small distances and nonelectron energy transfer for different orientations and larger distances. An absorption-emission spectral overlap is observed. The calculations of coupling and energy transfer rates show a distance dependence typical of fluorescence resonance energy transfer (FRET) in the long range, while in the short and ultra-short range the distance dependence indicates electron transfer in addition to FRET. The Si NCs with the smallest size yield larger couplings than the larger nanocrystals. The PPIX/Si NC coupling was enhanced by adding a plasmon nanoparticle as a bridge in the donor-acceptor system. Results using Au nanoparticles show increased energy transfer rates up to 104 and lower distance dependence.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

1096-987X

Svazek periodika

44

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

1138-1147

Kód UT WoS článku

000911739100001

EID výsledku v databázi Scopus

2-s2.0-85146095334