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利用经典分子动力学方法和模拟退火技术分析研究了6H-SiC(000)表面graphene的逐层生长过程及其形貌结构特点.研究表明,经过高温蒸发表面硅原子后,6H-SiC(000)表面的碳原子能够通过自组织过程生成稳定的局部单原子层graphene结构.这种过程类似于6H-SiC(000)表面graphene的形成,其生长和结构形貌演化主要取决于退火温度和表面碳原子的覆盖程度.研究发现,当退火温度高于1400K时,6H-SiC(000)表面碳原子能形成局部的单原子层graphene结构.这一转变温度与实验测量的转变温度(1080℃)基本相符,且低于6H-SiC(000)表面的模拟碳化温度(T≈1450K).随着表面碳原子覆盖度的增加,6H-SiC(000)表面将可逐渐生成单原子层和双原子层graphene结构.
The layer-by-layer growth of graphene on 6H-SiC (000) surface and its morphological and structural features were analyzed by classical molecular dynamics and simulated annealing techniques. The results show that 6H-SiC ) surface carbon atoms can generate stable local monatomic layer graphene structure through the self-organization process, which is similar to the formation of graphene on 6H-SiC (000) surface. The growth and structure evolution mainly depend on the annealing temperature And the degree of surface carbon atom coverage.The study found that when the annealing temperature is higher than 1400K, 6H-SiC (000) surface carbon atoms can form a local single-layer graphene structure.This transition temperature and experimentally measured transition temperature (1080 ℃) and lower than the simulated carbonization temperature (T≈1450K) on the surface of 6H-SiC (000) .With the increase of the surface carbon atom coverage, the surface of 6H-SiC Layer and diatomic layer graphene structure.