Maximum achievable N content in atom-by-atom growth of amorphous Si‒C‒N
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F20%3A43959301" target="_blank" >RIV/49777513:23520/20:43959301 - isvavai.cz</a>
Result on the web
<a href="https://dx.doi.org/10.1021/acsami.0c08300" target="_blank" >https://dx.doi.org/10.1021/acsami.0c08300</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsami.0c08300" target="_blank" >10.1021/acsami.0c08300</a>
Alternative languages
Result language
angličtina
Original language name
Maximum achievable N content in atom-by-atom growth of amorphous Si‒C‒N
Original language description
The maximum achievable N content in Si‒C‒N is examined by combining ab-initio molecular dynamics simulations in a wide range of compositions and densities with experimental data. When and only when the simulation algorithm allows the formation and final presence of N2 molecules, the densities leading to the deepest local energy minima are in agreement with the experiment. The main attention is paid to unbonded N2 molecules, with the aim to predict and explain the maximum content of N bonded in the amorphous networks. There are significant differences resulting from different compositions, ranging from no N2 at the lowest-energy density of a Si3N4 (57 at.% of bonded N) to many N2 at the lowest-energy density of a-C3N4 (42 at.% of bonded N). The theoretical prediction is in agreement with experimental results of reactive magnetron sputtering at varied Si + C sputter target composition and N2 partial pressure.
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
20506 - Coating and films
Result continuities
Project
<a href="/en/project/GA19-14011S" target="_blank" >GA19-14011S: Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Applied Materials and Interfaces
ISSN
1944-8244
e-ISSN
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Volume of the periodical
12
Issue of the periodical within the volume
37
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
41666-41673
UT code for WoS article
000572965700072
EID of the result in the Scopus database
2-s2.0-85091191944