Fast Synthesis of Graphene with Desired Structure via Ni-Catalyzed Transformation of Amorphous Carbon during Rapid Thermal Processing: Insight from Molecular Dynamics and Experimental Study

Title
Fast Synthesis of Graphene with Desired Structure via Ni-Catalyzed Transformation of Amorphous Carbon during Rapid Thermal Processing: Insight from Molecular Dynamics and Experimental Study
Authors
이광렬리 샤오웨이Zhenyu WangHanchao LiAiying Wang
Keywords
graphene; MD; Experiment
Issue Date
2019-11
Publisher
The Journal of Physical Chemistry C
Citation
VOL 123, NO 45-27842
Abstract
Fast transfer-free synthesis of graphene on a given dielectric substrate is achieved by Ni-catalyzed solid-state transformation of amorphous carbon (a-C) through rapid thermal processing (RTP). Nevertheless, the dependence of this transformation behavior on Ni/a-C thickness and the underlying mechanism at the atomic scale are not well comprehended, leading to the lack of efficient synthesis and modulation of the graphene structure experimentally. Here, using reactive molecular dynamics simulation, we select Ni as a catalyst and present a systematic investigation of the diffusion of C into Ni and the corresponding structural transformation of a-C into graphene under different conditions. The results emphasize the decisive role of the Ni/C atomic ratio in the quality and layer number of graphene instead of the Ni or a-C thickness. Combined with the results during the cooling process, they suggest that the a-C-to-graphene transformation mechanism is mainly dependent on the diffusion behavior of C and the catalytic effect of Ni, rather than the dissolution/precipitation. Most importantly, both the simulation and experiment propose a universal equation to elucidate the relationship between the number of C and Ni atoms and the RTP graphene structure. This finding not only enables the fast synthesis and modulation of a-C-transformed graphene with the desired structure and layers on various substrates without the transfer process but also gets rid of the limitation of carbon sources and Ni structures and simplifies the RTP process parameters significantly, which can be utilized widely in experiment to promote the commercial application of graphene.
URI
http://pubs.kist.re.kr/handle/201004/70757
ISSN
1932-7447
Appears in Collections:
KIST Publication > Article
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