Molecular dynamics simulation of deposition of amorphous carbon films on sapphire surfaces

Q Yue and T Yokoya and Y Muraoka, DIAMOND AND RELATED MATERIALS, 140 (2023).

DOI: 10.1016/j.diamond.2023.110514

The growth of amorphous carbon films on a sapphire surface was investigated using classical molecular dynamics simulation. The kinetic energy of carbon particles was set as 10 eV and ReaxFF potential was used to express the interaction between different kinds of particles. The results of the temperature distribution in both deposition time and deposition space are reported. Simulation results reveal that the grown amorphous carbon film consists of four regions, namely interlayer, low density, stable growth, and surface regions. In the interlayer region, the interlayer between substrate and pure carbon film is formed. In the low density region, a pure carbon film is grown while the film density decreases initially and then increases. In the stable growth region, the film density remains almost constant. The film density decreases rapidly in the surface region. The radial distribution function (RDF) analysis suggests that a structure similar to that of diamond exists in the stable growth region of the film. The lower film density in the low density and surface regions was interpreted to indicate the existence of abundant sp1 chain structures, which is supported by the depth profile of the sp fractions. The present results are in good agreement with previous experimental and simulation results and demonstrate the suitability of the ReaxFF potential in the simulation of amorphous carbon growth on sapphire substrate. Our study provides a good starting point for the simulation study of amorphous carbon films on sapphire substrates.

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