[20p-S011-9~20] 17.2 Graphene

[20p-S011-10] First-Principles Molecular Dynamics Simulations for Graphene Growth Mechanism on SiC Surface after Si Sublimation – Growth Process of 2D-structures from C-chains

〇Ono Yuki^1,4, Yamasaki Takahiro^2,4, Nara Jun^2,4, Ohno Takahisa^2,3,4 (1.RIST, 2.NIMS, 3.IIS, Univ. of Tokyo, 4.MARCEED)

Keywords:graphene,SiC,first-principles calculation

We study detail graphene growth mechanism on SiC surface after Si sublimation by computational approach. For this, we have done a number of first-principles molecular dynamics (MD) simulations with a code PHASE/0. In the last meeting, we have suggested a new growth model in which a number of C-chain are generated on the SiC surface, and these develop into graphene structures. This time, we have repeated similar simulations for several different situations under the temperature range of 1500 – 2000K, which is closer to the experimental condition than that in our previous simulations, and checked the reproducibility of this model. As the result, after the series of MDs, we have found a number of planar graphene like structures grown in the same model.