Molecular-dynamics thermal annealing model of laser ablation of silicon

Abstract

A molecular-dynamics thermal annealing model is proposed to investigate the mechanisms involved in picosecond pulsed laser ablation of crystalline silicon. In accordance with the thermal annealing model, a detailed description of the microscopic processes which result from the interaction of a 308 nm, 10 ps, Gaussian pulse with a Si(100) substrate has been embedded into a molecular-dynamics scheme. This was accomplished by explicitly accounting for carrier-phonon scattering and carrier diffusion. Below the predicted threshold fluence for ablation, $F_{th}=0.25 \text{J/cm}^{2}$, a surface breathing mode indicates that the solid restores internal equilibrium by the generation of pressure waves. Above $F_{th}$, our simulations reveal that matter removal is triggered by subsurface superheating effects: intense heating of the material leads to the thermal confinement of the laser-deposited energy. As a result, the material is overheated up to a temperature corresponding to the critical point of silicon and a strong pressure gradient builds up within the absorbing volume. At the same time, diffusion of the carriers into the bulk leads to the development of a steep temperature gradient beneath the surface. Matter removal is subsequently driven by the relaxation of the pressure gradient: large pieces --- several atomic layers thick --- of molten material are expelled from the surface with initial axial velocities of $\sim 1000 \text{m/s}$, their ejection following the nucleation of voids beneath the surface.