Density functional theory and molecular dynamics study on the growth of graphene by chemical vapor deposition on copper substrate

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27710%2F24%3A10255089" target="_blank" >RIV/61989100:27710/24:10255089 - isvavai.cz</a>

Result on the web

<a href="https://www.scopus.com/record/display.uri?eid=2-s2.0-85195804854&origin=resultslist&sort=plf-f&src=s&sid=c4eb7386be4f798ce8007debff94944a&sot=b&sdt=b&s=AUTH%28rummeli%29&sl=13&sessionSearchId=c4eb7386be4f798ce8007debff94944a&relpos=0" target="_blank" >https://www.scopus.com/record/display.uri?eid=2-s2.0-85195804854&origin=resultslist&sort=plf-f&src=s&sid=c4eb7386be4f798ce8007debff94944a&sot=b&sdt=b&s=AUTH%28rummeli%29&sl=13&sessionSearchId=c4eb7386be4f798ce8007debff94944a&relpos=0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1116/6.0003667" target="_blank" >10.1116/6.0003667</a>

Result language

angličtina

Original language name

Density functional theory and molecular dynamics study on the growth of graphene by chemical vapor deposition on copper substrate

Original language description

Chemical vapor deposition is an affordable method for producing high-quality graphene. Microscopic defects in graphene grown on copper substrates, such as five- and seven-membered rings, degrade the quality of graphene. Therefore, it is essential to study the growth process and factors affecting the quality of graphene on copper surfaces. In this study, first-principles calculations based on density functional theory show that the four-step dehydrogenation reaction of methane is endothermic, with the energy barrier for the last dehydrogenation step being relatively high. Additionally, CH forms dimers on the copper surface with a lower energy barrier and trimers with a higher energy barrier, indicating that carbon dimers are the primary precursor species for graphene growth in the early stages. Subsequently, in molecular dynamics simulations, the analytical bond-order potential based on quantum mechanics is employed. The results reveal that the growth of graphene on the copper surface involves the diffusion and gradual nucleation of carbon dimers in the early stages, the gradual enlargement of graphene domains in the intermediate stages, and the gradual merging of graphene domain boundaries in the later stages. Moreover, the growth of graphene on the copper substrate follows a self-limiting growth mode. Increasing the deposition interval of carbon atoms and reducing the carbon atom deposition velocity contribute to enhancing the quality of graphene grown on the copper substrate.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

21000 - Nano-technology

Project

<a href="/en/project/EF16_019%2F0000853" target="_blank" >EF16_019/0000853: Institute of Environmental Technology - Excellent Research</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2024

Confidentiality

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

Name of the periodical

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

ISSN

0734-2101

e-ISSN

1520-8559

Volume of the periodical

42

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

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UT code for WoS article

001239604300001

EID of the result in the Scopus database

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