Atomistic mechanism of graphene growth on SiC substrate: Large-scale molecular dynamics simulation 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 characteristics can be reproduced by the proposed vectorized bond-order term. Large-scale thermal decomposition simulation enables us to observe the continuous growth process of the multi-ring carbon structure. The annealing simulation reveals the atomistic process by which the multi-ring carbon structure is transformed to flat graphene involving only 6-membered rings. Also, it is found that the surface atoms of the silicon carbide substrate enhance the homogeneous graphene formation.
@article{arxiv.1802.07871,
title = {Atomistic mechanism of graphene growth on SiC substrate: Large-scale molecular dynamics simulation based on a new charge-transfer bond-order type potential},
author = {So Takamoto and Takahiro Yamasaki and Jun Nara and Takahisa Ohno and Chioko Kaneta and Asuka Hatano and Satoshi Izumi},
journal= {arXiv preprint arXiv:1802.07871},
year = {2018}
}