Nanopores creation in boron and nitrogen doped polycrystalline graphene: A molecular dynamics study

Mohammadreza Izadifar, Rouzbeh Abadi, Ali Hossein Nezhad Shirazi, Naif Alajlan, Timon Rabczuk

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

In the present paper, molecular dynamic simulations have been conducted to investigate the nanopores creation on 10% of boron and nitrogen doped polycrystalline graphene by silicon and diamond nanoclusters. Two types of nanoclusters based on silicon and diamond are used to investigate their effect for the fabrication of nanopores. Therefore, three different diameter sizes of the clusters with five kinetic energies of 10, 50, 100, 300 and 500 eV/atom at four different locations in boron or nitrogen doped polycrystalline graphene nanosheets have been perused. We also study the effect of 3% and 6% of boron doped polycrystalline graphene with the best outcome from 10% of doping. Our results reveal that the diamond cluster with diameter of 2 and 2.5 nm fabricates the largest nanopore areas on boron and nitrogen doped polycrystalline graphene, respectively. Furthermore, the kinetic energies of 10 and 50 eV/atom can not fabricate nanopores in some cases for silicon and diamond clusters on boron doped polycrystalline graphene nanosheets. On the other hand, silicon and diamond clusters fabricate nanopores for all locations and all tested energies on nitrogen doped polycrystalline graphene. The area sizes of nanopores fabricated by silicon and diamond clusters with diameter of 2 and 2.5 nm are close to the actual area size of the related clusters for the kinetic energy of 300 eV/atom in all locations on boron doped polycrystalline graphene. The maximum area and the average maximum area of nanopores are fabricated by the kinetic energy of 500 eV/atom inside the grain boundary at the center of the nanosheet and in the corner of nanosheet with diameters of 2 and 3 nm for silicon and diamond clusters on boron and nitrogen doped polycrystalline graphene.

Original languageEnglish
Pages (from-to)24-36
Number of pages13
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume99
DOIs
Publication statusPublished - 2018 May 1
Externally publishedYes

Fingerprint

Boron
Nanopores
Graphite
Diamond
Graphene
Molecular dynamics
graphene
boron
Silicon
Nitrogen
Diamonds
molecular dynamics
diamonds
nitrogen
Nanosheets
Kinetic energy
silicon
kinetic energy
Atoms
Nanoclusters

Keywords

  • Boron or nitrogen doping
  • Cluster
  • Diamond
  • Molecular dynamic simulation
  • Nanopore
  • Polycrystalline graphene
  • Silicon

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

Cite this

Nanopores creation in boron and nitrogen doped polycrystalline graphene : A molecular dynamics study. / Izadifar, Mohammadreza; Abadi, Rouzbeh; Nezhad Shirazi, Ali Hossein; Alajlan, Naif; Rabczuk, Timon.

In: Physica E: Low-Dimensional Systems and Nanostructures, Vol. 99, 01.05.2018, p. 24-36.

Research output: Contribution to journalArticle

Izadifar, Mohammadreza ; Abadi, Rouzbeh ; Nezhad Shirazi, Ali Hossein ; Alajlan, Naif ; Rabczuk, Timon. / Nanopores creation in boron and nitrogen doped polycrystalline graphene : A molecular dynamics study. In: Physica E: Low-Dimensional Systems and Nanostructures. 2018 ; Vol. 99. pp. 24-36.
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