Investigation of the Parameters Affecting the Compatibility of the Grown c-BN Film: Molecular Dynamics Simulation

Nanostructures such as nanofilms, nanotubes, nanowires, and nanocubes are expected to become the fundamental building blocks of future technologies. Research reported in the literature indicates that molecular-scale applications, particularly in electronics and mechanics, have progressed for the first time from the “part” level to the “circuit element” level. Numerous studies have focused on carbon-based structures. However, research on boron-based nanostructures, which may exhibit properties comparable to or even superior to those of carbon, has only recently begun and remains insufficient. In this study, the effects of differences in production methods and variations in method parameters on the properties of the virtual product are examined. The evaluation of the results is based on the compatibility of the placement of the added atoms on the substrate and the effects of the processes on the entire system under investigation. The results indicate that the number of added atoms, whether the added species are introduced as atoms and/or molecules, and the annealing of the system have significant effects on the conformity of the grown film to the base material.