Melting of thin silicon films: a molecular dynamics study with two machine learning potentials

Abstract

Thermal stability of silicene and thin silicon films is studied by molecular dynamics using two machine-learning potentials, SNAP and GAP. For SNAP potential, systems ranging from a single silicene layer to films of 36 layers are considered. Silicene is found to lose its structure at 500 K. The decomposition temperature increases with film thikness and reaches saturation at about 28 layers, corresponding to the bulk melting point of the SNAP model (1380 K). Thin films up to 8 layers exibit two-phase coexistence upon decomposition, while thicker films undergo surface melting followed by complete collapse into the liquid state. The GAP potential, although more accurate for bulk silicon, fails to describe the gas phase: silicene modelled with GAP decomposes into a set of small clusters. The results are compared with earlier data for the Stillinger-Weber potential.

Figures (10)

• Figure 1: Snapshots of silicene at (a) $T=475$ K and (b) $T=500$ K.
• Figure 2: The time dependence of potential energy per particle of silicene $T=475$ K and $T=500$ K.
• Figure 3: Snapshots of the four layers system at three different temperatures.
• Figure 4: The time dependence of potential energy per particle of four layer sample at three temperatures.
• Figure 5: Snapshots of the eight layers system at three different temperatures.