Nanoindentation and deformation behaviors of silicon covered with amorphous SiO2: a molecular dynamic study

A fundamental understanding of the mechanical properties and deformation behaviors of surface modified silicon during chemical mechanical polishing (CMP) processes is difficult to obtain at the nanometer scale. In this research, MD simulations of monocrystalline silicon covered with an amorphous SiO2 film with different thickness are implemented by nanoindentation, and it is found that both the indentation modulus and hardness increase with the growing indentation depth owning to the strongly silicon substrate effect. At the same indentation depth, the indentation modulus decreases shapely with the increase of film thickness because of less substrate influence, while the hardness agrees well with the trend of modulus at shallow depth but mismatches at larger indentation depth. The observed SiO2 film deformation consists of densification and thinning along indentation direction and extension in the deformed area due to the rotation and deformation of massive SiO4 tetrahedra. The SiO2 film plays an important role in the onset and development of silicon phase transformation. The thinner the SiO2 film is, the earlier the silicon phase transformation takes place. So the numbers of phase transformation atoms increase with the decrease of SiO2 film thickness at the same indentation depth. It is suggested that the thicker film should be better during CMP process for higher material removal rate and less defects within silicon substrate.