Exact roles of individual chemical forms of nitrogen in the photoluminescent properties of nitrogen-doped carbon dots

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F17%3A73584327" target="_blank" >RIV/61989592:15310/17:73584327 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2352940717300355" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2352940717300355</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.apmt.2017.03.004" target="_blank" >10.1016/j.apmt.2017.03.004</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exact roles of individual chemical forms of nitrogen in the photoluminescent properties of nitrogen-doped carbon dots

Popis výsledku v původním jazyce

The chemical and structural complexity of doped carbon dots impedes the understanding of their photoluminescence and hence rational design of doped carbon dots with tailored properties. We present an ensemble approach for modeling the absorption and fluorescence spectra of nitrogen-doped carbon dots that reveals how the type and content of nitrogen, as well as chromophore variability, affect the optical properties. We combined time-dependent density functional theory calculations and Boltzmann averaging of distributions of doped carbon dots models containing nitrogen in the form of amine, pyridinic, and pyrrolic moieties. The method was shown to be robust, provided reliable spectra and has applications in the systematic exploration of doped carbon dot optical properties. Amine groups caused red-shifts in the absorption and fluorescence maxima of nitrogen-doped carbon dots, while pyridinic and pyrrolic doping had the opposite effect, shown by blue-shifts in the absorption and fluorescence maxima.

Název v anglickém jazyce

Exact roles of individual chemical forms of nitrogen in the photoluminescent properties of nitrogen-doped carbon dots

Popis výsledku anglicky

The chemical and structural complexity of doped carbon dots impedes the understanding of their photoluminescence and hence rational design of doped carbon dots with tailored properties. We present an ensemble approach for modeling the absorption and fluorescence spectra of nitrogen-doped carbon dots that reveals how the type and content of nitrogen, as well as chromophore variability, affect the optical properties. We combined time-dependent density functional theory calculations and Boltzmann averaging of distributions of doped carbon dots models containing nitrogen in the form of amine, pyridinic, and pyrrolic moieties. The method was shown to be robust, provided reliable spectra and has applications in the systematic exploration of doped carbon dot optical properties. Amine groups caused red-shifts in the absorption and fluorescence maxima of nitrogen-doped carbon dots, while pyridinic and pyrrolic doping had the opposite effect, shown by blue-shifts in the absorption and fluorescence maxima.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Applied Materials Today

ISSN

2352-9407

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

190-200

Kód UT WoS článku

000405594100020

EID výsledku v databázi Scopus

2-s2.0-85016156921