Multiscale analysis for dissociative adsorption of SiH4 on Si(100) surface

In this paper, we present a numerical method to predict various film properties in CVD processes without any empirical parameters. This method based on the multiscale analysis connects the physical phenomena in different time and spatial scales by employing appropriate physical models among them. As an example of this multiscale analysis, we focus on the dissociative adsorption of SiH4 on Si(100)–(2 × 1) surface. First, the reaction paths and their activation energies are identified by the density functional theory (DFT) calculation. Then, an interatomic potential model is constructed. By applying the nudged elastic band method, the potential parameters are optimized to reproduce the reaction barriers obtained by the DFT calculations. Subsequently, the molecular dynamics simulations are conducted using the interatomic potential model. The reaction probability of translationally activated SiH4 is quantitatively consistent with the experimental results in low translational energy below 0.8 eV. This result indicates that the modification is quite effective. The contribution ratio of each reaction path to the total reaction probability is also discussed.