Affect of the graphene layers on the melting temperature of silicon by molecular dynamics simulations

Abstract

In the paper, molecular dynamics simulations have been used to detect the melting temperature of silicon. The two models have been considered as the graphene/silicon/graphene (GSG) sandwich and the only silicon system. Atoms in the models interact with each other via a 3-body Tersoff potential with a modified part based on a Coulomb potential and the Ziegler–Biersack–Littmark universal screening function. We find that C–Si interaction prevents the melting of the two silicon surfaces adjoining the graphene layers. The melting temperature of the silicon part in the GSG sandwich (Tm=2450K) is 1.6 times higher than that of the only silicon system (Tm,pure=1540K). Difference of these melting temperatures has original from interaction of C–Si pairs, which causes decreasing of the energy of the silicon part in the GSG sandwich during heating process leading to an increase of the melting temperature of this silicon part.