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The growth of graphene on insulating materials is always a focused issue in the field of multifunctional nanomaterials. To investigate the atomistic mechanism of graphene growth on bicrystal diamonds, we initially investigated the process of in situ growth of graphene on bi-crystal diamonds in the presence of a nickel catalyst and further explored the diamond grain boundary (GB) effect on the graphene growth by reactive molecular dynamics (MD) simulations. The detailed dynamic evolution of graphene growth, the counterdiffusion of catalytic nickel atoms/ GB carbon atoms, and the consequent amorphization of GB were observed. The study demonstrated that the presence of GB assists graphene growth, namely, the amorphous C GB atoms participate in the growth of graphene as supplementary carbon atoms, which is in good qualitative agreement with experimental observations. In addition, we demonstrated that the amorphization of GB is caused by the increase of energy at GB driven by the catalysis of nickel atoms. The results further indicate that the diffusion behavior of the amorphous C GB atom in the nickel lattice involves irregular lateral migration instead of pure upward diffusion. In contrast, in the absence of GB, the kinetics of nickel catalyst-induced amorphization of diamond structures is drastically impaired, resulting in lower graphene coverage.

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The physical performance of a heterostructure is strongly influenced by the adhesion properties. The study of adhesion properties between graphene and diamond lattice is an inescapable issue in the development of diamond-based graphene multifunctional nanodevices. Herein, a series of adhesion intensities have been theoretically examined, and the optimum facet of diamond and theoretically recommended orientation angle were obtained, respectively. Moreover, the atomistic peeling behavior and the effect of three typical graphene topological defects on adhesion intensity were explored. The study demonstrated that the presence of double-vacancy defects impairs the adhesion strength due to the reduction of the contact area. In contrast, the presence of Stone-Wales defects is conducive to enhancing the adhesion strength. Interestingly, the effect of single-vacancy defects mainly depends on the delicate competition between single-atom removal and single-atom attraction enhancement. Meanwhile, the effects of diamond surface morphology on graphene adhesion were systematically elaborated by the modeling of one-dimensional and two-dimensional surfaces, and randomly rough surfaces. The adhesion details of graphene on regularly tunable diamonds were explored, and the relations of adhesion intensity and graphene morphology with the random roughness of a diamond surface were further revealed in depth. Since the mechanical and electrical performance of a graphene–diamond heterostructure is sensitively influenced by the adhesion intensity, our findings provide insight into the substrate design of graphene–diamond hybrid devices.

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Chemical vapor deposition (CVD) is an essential method of depositing and fabricating large-area and high-quality graphene. In this work, molecular dynamics (MD) simulation technology is adopted to simulate the fabrication of graphene on the copper (111) crystal surface by chemical vapor deposition method. In order to eliminate the adverse effects of traditional MD method, an adapted potential system between carbon and copper atoms is introduced into the modeling of deposition and growth simulation of graphene. The results reveal the microscale growth mechanism of the graphene depositing on Cu(111) crystal surfaces, and the influence of temperature and carbon deposition rate (CDR) on the quality of graphene. The simulation results indicate that the deposition and growth of graphene consists of two stages. The first stage is to form binary carbons, trinary carbons and carbon chains. The second stage is to form carbon rings and the defects healing. The research results also reveal that high temperature can provide the carbon atoms with sufficient energy, which can help the carbon atoms to skip the energetic barrier between the two stages, and then achieve the deposition and growth of graphene. Moreover, the influence of temperature and carbon deposition rate are investigated in detail. The temperature mainly affects the defects and the flatness of graphene. The defects of graphene are the least and the surface can become the flattest at a deposition temperature of 1300 K. Higher temperature can cause the carbon atoms to irregularly move, and lower temperature can suppress the catalysis of the copper substrate. Both the higher and lower temperature can degrade the quality of the graphene surface. The CDR can influence the defects of graphene in growth. The lower value of CDR can lead to local growth on the graphene surface because of the lower nucleation density while the higher CDR is also able to cause the defects to form because of the uneven free energy distribution on the copper surface that has thermal fluctuation. It is shown that graphene can present the flattest surface when the value of CDR is set to be 5 ps^–1. According to the simulation process of deposition, it validates that the bi-layer and multi-layer graphene may grow based on the deposition of original single layer of graphene. As to the deposition and growth practice, it is suggested that the temperature 1300K should be suitable for the graphene CVD process of Cu(111) surface. The results in this work can provide a reference for understanding and implementing the fabrication of graphene on the Cu substrate by CVD methods.

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