Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU150356" target="_blank" >RIV/00216305:26620/23:PU150356 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s00339-023-07036-8" target="_blank" >https://link.springer.com/article/10.1007/s00339-023-07036-8</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00339-023-07036-8" target="_blank" >10.1007/s00339-023-07036-8</a>
Alternative languages
Result language
angličtina
Original language name
Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study
Original language description
Recently, rediscovered allotropes of phosphorous have gained considerable research interest due to unique electro-optical properties and great application promises in optical and electronic devices. We have employed molecular dynamics simulations to study the favorable growth conditions for blue and black phosphorene on the metal substrate. The different faces of copper surface, i.e., (111), (100), and (110) have been considered as potential substrates. The binding energy of phosphorous atoms with each substrate surface is negative (energetically favorable) for both blue and black phosphorene. The simulations suggest that the formation of monolayer blue phosphorene proceeds through a combined deposition mechanism on a copper substrate rather than by surface segregation. The copper (111) surface has been found to be the most suitable substrate for the growth of monolayer blue phosphorene. In addition, copper (111) surface exhibits Moire pattern for blue phosphorene at an orientation angle of 4.5 degrees between phosphorous atoms and the copper atoms. Apart from it, the peeling mechanism of grown blue phosphorene layer from copper (111) surface has also been studied which suggests that the efficient peeling requires a wide peel-off angle with minimal force. The theoretical observations presented here will be beneficial for realization of large-scale defect-free growth of phosphorene.
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
20500 - Materials engineering
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Physics A: Materials Science and Processing
ISSN
0947-8396
e-ISSN
1432-0630
Volume of the periodical
129
Issue of the periodical within the volume
11
Country of publishing house
DE - GERMANY
Number of pages
7
Pages from-to
„“-„“
UT code for WoS article
001084884300002
EID of the result in the Scopus database
2-s2.0-85173870301