Structural and Electronic Properties of Oxidized and Amorphous Nanodiamond Surfaces with Covalently Grafted Polypyrrole
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Structural and Electronic Properties of Oxidized and Amorphous Nanodiamond Surfaces with Covalently Grafted Polypyrrole
Original language description
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.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centre of Advanced Photovoltaics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
physica status solidi (b)
ISSN
0370-1972
e-ISSN
1521-3951
Volume of the periodical
256
Issue of the periodical within the volume
November
Country of publishing house
DE - GERMANY
Number of pages
8
Pages from-to
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UT code for WoS article
000503261600022
EID of the result in the Scopus database
2-s2.0-85067639260