Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential

Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic potential. Carbon bonds with a wide variety of characterist...

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Bibliographic Details
Published in:Physical review. B 2018-03, Vol.97 (12), Article 125411
Main Authors: Takamoto, So, Yamasaki, Takahiro, Nara, Jun, Ohno, Takahisa, Kaneta, Chioko, Hatano, Asuka, Izumi, Satoshi
Format: Article
Language:English
Subjects:
Carbon
Charge transfer
Graphene
Molecular dynamics
Silicon carbide
Silicon substrates
Simulation
Thermal decomposition
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Summary:Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic potential. Carbon bonds with a wide variety of characteristics can be reproduced by the proposed vectorized bond-order term. A large-scale thermal decomposition simulation enables us to observe the continuous growth process of the multiring carbon structure. The annealing simulation reveals the atomistic process by which the multiring carbon structure is transformed to flat graphene involving only six-membered rings. Also, it is found that the surface atoms of the silicon carbide substrate enhance the homogeneous graphene formation.
ISSN:2469-9969
2469-9950
2469-9969
DOI:10.1103/physrevb.97.125411