A novel combined experimental and multiscale theoretical approach to unravel the structure of SiC/SiOx core/shell nanowires for their optimal design
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10391469" target="_blank" >RIV/00216208:11320/18:10391469 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/c8nr03712d" target="_blank" >https://doi.org/10.1039/c8nr03712d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8nr03712d" target="_blank" >10.1039/c8nr03712d</a>
Alternative languages
Result language
angličtina
Original language name
A novel combined experimental and multiscale theoretical approach to unravel the structure of SiC/SiOx core/shell nanowires for their optimal design
Original language description
In this work we propose a realistic model of nanometer-thick SiC/SiOx core/shell nanowires (NWs) using a combined first-principles and experimental approach. SiC/SiOx core/shell NWs were first synthesised by a low-cost carbothermal method and their chemical-physical experimental analysis was accomplished by recording X-ray absorption near-edge spectra. In particular, the K-edge absorption lineshapes of C, O, and Si are used to validate our computational model of the SiC/SiOx core/shell NW architectures, obtained by a multiscale approach, including molecular dynamics, tight-binding and density functional simulations. Moreover, we present ab initio calculations of the electronic structure of hydrogenated SiC and SiC/SiOx core/shell NWs, studying the modification induced by several different substitutional defects and impurities into both the surface and the interfacial region between the SiC core and the SiOx shell. We find that on the one hand the electron quantum confinement results in a broadening of the band gap, while hydroxyl surface terminations decrease it. This computational investigation shows that our model of SiC/SiOx core/shell NWs is capable to deliver an accurate interpretation of the recorded X-ray absorption near-edge spectra and proves to be a valuable tool towards the optimal design and application of these nanosystems in actual devices.
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
10300 - Physical sciences
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Nanoscale
ISSN
2040-3364
e-ISSN
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Volume of the periodical
10
Issue of the periodical within the volume
28
Country of publishing house
GB - UNITED KINGDOM
Number of pages
13
Pages from-to
13449-13461
UT code for WoS article
000439319000019
EID of the result in the Scopus database
2-s2.0-85050319831