Publication detail

Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study

Kaddar, Y. Chaudhary, V. Bouhani, H. Neugebauer, P. Belhboub, A. Fatimy, AE

Original Title

Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

EPITAXIAL-GROWTH; THIN-FILM; GRAPHENE; CARBON

Authors

Kaddar, Y.; Chaudhary, V.; Bouhani, H.; Neugebauer, P.; Belhboub, A.; Fatimy, AE

Released

1. 11. 2023

Publisher

SPRINGER HEIDELBERG

Location

HEIDELBERG

ISBN

1432-0630

Periodical

Applied Physics A: Materials Science and Processing

Year of study

129

Number

11

State

Federal Republic of Germany

Pages count

7

URL

https://link.springer.com/article/10.1007/s00339-023-07036-8

BibTex

@article{BUT187352,
  author="Kaddar, Y. and Chaudhary, V. and Bouhani, H. and Neugebauer, P. and Belhboub, A. and Fatimy, AE",
  title="Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study",
  journal="Applied Physics A: Materials Science and Processing",
  year="2023",
  volume="129",
  number="11",
  pages="7",
  doi="10.1007/s00339-023-07036-8",
  issn="1432-0630",
  url="https://link.springer.com/article/10.1007/s00339-023-07036-8"
}