Technical Brief

A Molecular Dynamics Study of PDMS Stamp-Based Graphene Exfoliation

[+] Author and Article Information
Buddhika Jayasena

The George W. Woodruff School of
Mechanical Engineering,
Georgia Institute of Technology,
Atlanta, GA 30332
e-mail: buddhikaphd@gmail.com

Shreyes N. Melkote

The George W. Woodruff School of
Mechanical Engineering,
Georgia Institute of Technology,
Atlanta, GA 30332
e-mail: shreyes.melkote@me.gatech.edu

1Corresponding author.

Contributed by the Manufacturing Engineering Division of ASME for publication in the JOURNAL OF MICRO- AND NANO-MANUFACTURING. Manuscript received May 21, 2017; final manuscript received November 21, 2017; published online December 14, 2017. Assoc. Editor: Joey Mead.

J. Micro Nano-Manuf 6(1), 014501 (Dec 14, 2017) (5 pages) Paper No: JMNM-17-1023; doi: 10.1115/1.4038606 History: Received May 21, 2017; Revised November 21, 2017

Molecular dynamics (MD) simulations are used to gain insights into the process conditions that cause separation of graphene layers from a highly ordered pyrolytic graphite (HOPG) source in a polydimethylsiloxane (PDMS) stamp-assisted mechanical exfoliation process. Specifically, the effects of selected exfoliation process parameters and pre-existing defects, such as layer discontinuities in the graphite source, on the exfoliation process are investigated. The results show that exfoliation of individual and few layer graphene requires delicate control of the normal force applied to the HOPG by the PDMS stamp. The study also shows that defects (e.g., discontinuities) in the HOPG have a significant impact on the thickness of separated layers and the layer separation force. The insights derived from this study are expected to be very useful in the development of a low-cost, scalable, large area graphene production process.

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Grahic Jump Location
Fig. 1

Schematic diagram of molecular model that comprises of fixed and free layers. The rigid layer at the top represents the PDMS stamp.

Grahic Jump Location
Fig. 2

Exfoliation process as a function of model size: (a) S1, (b) S2, and (c) S3. Exfoliation speed was 1 Å/ps and each case PDMS layers is pressed on 0.5 Å. Schematic diagrams below the figures illustrate the fracture propagation. Exfoliated few layers of graphene are represented by the straight lines.

Grahic Jump Location
Fig. 3

Variation of normal exerted force with models S1, S2, and S3

Grahic Jump Location
Fig. 4

Correlation between force spike (for S1) and the atomic trajectories: (a) 0.5 Å compression, and (b) and (c) increase in the interlayer distance due to upward motion of the PDMS block, (d) layer separation starts, and (e) layer separation complete

Grahic Jump Location
Fig. 5

Exfoliation of single, bi-layer, and tri-layer graphene for (a) 0.4 Å, (b) 0.5 Å, and (c) 0.7 Å of PDMS downward travel

Grahic Jump Location
Fig. 6

Normal exerted force diagram for single, bi, and tri layer exfoliation

Grahic Jump Location
Fig. 7

Effect of layer discontinuity in the as-received HOPG material: (a) and (b) represent two examples of arbitrary layer discontinuities

Grahic Jump Location
Fig. 8

Normal exerted force during the exfoliation with defect structures




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