Molecular dynamics simulation analysis of energy deposition on the evolution of single crystal silicon defect system

DY Geng and XG Guo and CK Wang and YM Deng and S Gao, MATERIALS TODAY COMMUNICATIONS, 40, 109576 (2024).

DOI: 10.1016/j.mtcomm.2024.109576

The understanding of the evolution of subsurface damage layer (SDL) in monocrystalline silicon materials following energy deposition holds significant importance in guiding the service process of single-crystal silicon devices. Therefore, on the basis of previous studies on defect generation and evolution of perfect monocrystalline silicon system, the structure evolution of monocrystalline silicon nano-grinding defect system after energy deposition was analyzed by molecular dynamics simulation. The results show that with the energy deposition, part of the crystal structure undergoes a phase transformation, which leads to the increase in the volume of the material and the surface bulge. The thickness of the subsurface damage layer gradually increases, reaches a maximum at a power density of 15x10(8) W/cm(2), and then decreases before increasing again. The impact of energy deposition on surface roughness exhibits an initial gradual increase followed by a subsequent decrease. The work reveals the evolution of sedimentary systems at the atomic level, thus contributing to the application of ultra-precision monocrystalline silicon mirrors and telescopes.

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