Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential
Atomistic mechanism of graphene growth on a SiC substrate: Large-scale molecular dynamics simulations based on a new charge-transfer bond-order type potential
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DOI：
10.1103/physrevb.97.125411
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发表时间：
2018-02
影响因子：
3.7
通讯作者：
So Takamoto;T. Yamasaki;J. Nara;T. Ohno;C. Kaneta;Asuka Hatano;S. Izumi
中科院分区：
文献类型：
--
作者：
So Takamoto;T. Yamasaki;J. Nara;T. Ohno;C. Kaneta;Asuka Hatano;S. Izumi
碳化硅的热分解是制备石墨烯的一种很有前途的方法。然而，石墨烯的原子生长机制尚不清楚。本文描述了一个新的电荷转移原子间势的发展。通过所提出的向量化键序项，可以再现具有多种特征的碳键。大规模的热分解模拟使我们能够观察到多环碳结构的连续生长过程。退火模拟揭示了多环碳结构转变为仅含6元环的扁平石墨烯的原子化过程。此外，还发现碳化硅衬底的表面原子增强了均匀石墨烯的形成。
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.