Laser-assisted graphene layer exfoliation from graphite slab

B Javvaji and R Vasireddi and XY Zhuang and DR Mahapatra and T Rabczuk, MOLECULAR SIMULATION, 47, 1540-1548 (2021).

DOI: 10.1080/08927022.2021.1991920

Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report the mechanism for exfoliating graphene from graphite slabs using laser impulse. We set up a molecular dynamics model that accounts for the charge-mediated inter-atomic potential along with the forces from electromagnetic fields of a laser pulse. The role of different laser fluences on the exfoliation process of graphene quantified in terms of the interlayer energy transition, inter-layer displacement jump, and thermal shock propagation in graphene-graphite system. The simulation results confirm the exfoliation of a single layer graphene sheet for the laser power ranging from 100 x 10(-14) to 2000 x 10(-14) J/nm(2). With an increase of laser fluence from 2000 x 10(-14) to 4000 x 10(-14) J/nm(2), there is an increase in the graphene yield via the layer-after-layer exfoliation. The bridging bond dynamics between the successive graphene layers govern the exfoliation of the second layer. The results indicate promises for producing chemical-free graphene on a large scale for industrial applications.

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