Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F23%3A00133075" target="_blank" >RIV/00216224:14310/23:00133075 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216305:26620/23:PU150354

Výsledek na webu

<a href="https://doi.org/10.1116/6.0002978" target="_blank" >https://doi.org/10.1116/6.0002978</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1116/6.0002978" target="_blank" >10.1116/6.0002978</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals

Popis výsledku v původním jazyce

Molecular dynamics simulations were performed to examine the amine formation in carbon-based polymer films deposited by plasma enhanced chemical vapor deposition (PECVD) with methane (CH4) and nitrogen (N-2) gases. In the simulations, the interactions between the deposited film surface and incident precursors were examined, where nitrogen species were assumed to be supplied only as amino radicals (NH2) such that the amount of primary amine (-NH2) could be maximized in the deposited film. Carbon was supplied as CH2 or CH3 radicals as well as CH2+ or CH3+ ions with an ion kinetic energy up to 100 eV, as typical in such PECVD experiments. It has been found that, even under such "ideal" conditions for the maximum primary-amine content, hydrogen (H) atoms of incident NH2 radicals tend to be transferred to surrounding C atoms in the polymerization process, leaving a relatively small amount of primary amine (the concentration ratio of primary amino groups NH2 to nitrogen atoms N similar to 10%) in the deposited polymer films. The simulation results indicate that an increase of NH2 radicals in the gas phase of PECVD hardly increases the primary-amine content in the deposited films and, therefore, the primary-amine content may not depend strongly on the plasma conditions as long as a sufficient amount of nitrogen and hydrogen is supplied during the plasma polymerization process. The primary-amine content predicted by the simulations was found to be consistent with earlier experimental observations.

Název v anglickém jazyce

Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals

Popis výsledku anglicky

Molecular dynamics simulations were performed to examine the amine formation in carbon-based polymer films deposited by plasma enhanced chemical vapor deposition (PECVD) with methane (CH4) and nitrogen (N-2) gases. In the simulations, the interactions between the deposited film surface and incident precursors were examined, where nitrogen species were assumed to be supplied only as amino radicals (NH2) such that the amount of primary amine (-NH2) could be maximized in the deposited film. Carbon was supplied as CH2 or CH3 radicals as well as CH2+ or CH3+ ions with an ion kinetic energy up to 100 eV, as typical in such PECVD experiments. It has been found that, even under such "ideal" conditions for the maximum primary-amine content, hydrogen (H) atoms of incident NH2 radicals tend to be transferred to surrounding C atoms in the polymerization process, leaving a relatively small amount of primary amine (the concentration ratio of primary amino groups NH2 to nitrogen atoms N similar to 10%) in the deposited polymer films. The simulation results indicate that an increase of NH2 radicals in the gas phase of PECVD hardly increases the primary-amine content in the deposited films and, therefore, the primary-amine content may not depend strongly on the plasma conditions as long as a sufficient amount of nitrogen and hydrogen is supplied during the plasma polymerization process. The primary-amine content predicted by the simulations was found to be consistent with earlier experimental observations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

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

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films

ISSN

0734-2101

e-ISSN

1520-8559

Svazek periodika

41

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

1-13

Kód UT WoS článku

001081982500003

EID výsledku v databázi Scopus

2-s2.0-85174239067