Structural and Electronic Properties of Oxidized and Amorphous Nanodiamond Surfaces with Covalently Grafted Polypyrrole

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F19%3A00334497" target="_blank" >RIV/68407700:21230/19:00334497 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1002/pssb.201900176" target="_blank" >https://doi.org/10.1002/pssb.201900176</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/pssb.201900176" target="_blank" >10.1002/pssb.201900176</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural and Electronic Properties of Oxidized and Amorphous Nanodiamond Surfaces with Covalently Grafted Polypyrrole

Popis výsledku v původním jazyce

Diamond nanoparticles denoted as nanodiamonds (NDs) possess numerous beneficial material properties and are envisioned for a wide range of applications. In this work, complexes of polypyrrole (PPy) organic dye covalently grafted to ND surfaces are investigated by atomic scale density functional theory (DFT) computations with a view to their structural and electronic properties. NDs terminated with oxygen, hydroxyl, carboxyl, anhydride, as well as amorphous carbon (a-C:H, a-C:O) have been considered. Thereby the theoretical model is brought close to real nanodiamonds. Spatially separated highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) and a favorable energetic level alignment at the ND–PPy interface are observed for the majority of the oxidized NDs. This feature is also retained for NDs with amorphous surface layer. Excited states are computed by time-dependent DFT to analyze how the electronic configuration can promote dissociation of excitons, for instance in photovoltaic applications.

Název v anglickém jazyce

Structural and Electronic Properties of Oxidized and Amorphous Nanodiamond Surfaces with Covalently Grafted Polypyrrole

Popis výsledku anglicky

Diamond nanoparticles denoted as nanodiamonds (NDs) possess numerous beneficial material properties and are envisioned for a wide range of applications. In this work, complexes of polypyrrole (PPy) organic dye covalently grafted to ND surfaces are investigated by atomic scale density functional theory (DFT) computations with a view to their structural and electronic properties. NDs terminated with oxygen, hydroxyl, carboxyl, anhydride, as well as amorphous carbon (a-C:H, a-C:O) have been considered. Thereby the theoretical model is brought close to real nanodiamonds. Spatially separated highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) and a favorable energetic level alignment at the ND–PPy interface are observed for the majority of the oxidized NDs. This feature is also retained for NDs with amorphous surface layer. Excited states are computed by time-dependent DFT to analyze how the electronic configuration can promote dissociation of excitons, for instance in photovoltaic applications.

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

physica status solidi (b)

ISSN

0370-1972

e-ISSN

1521-3951

Svazek periodika

256

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

—

Kód UT WoS článku

000503261600022

EID výsledku v databázi Scopus

2-s2.0-85067639260