Molecular dynamics study of Si0.5Ge0.5 film growth on Ge substrates with different crystal orientations

JN Xie and T Lin and CL Wang, VACUUM, 241, 114651 (2025).

DOI: 10.1016/j.vacuum.2025.114651

In this work, molecular dynamics simulations were employed to study the deposition process of Si0.5Ge0.5 thin films on Ge substrates, focusing on the impact of different deposition temperatures and crystal orientations on the film properties. The evolution of crystal structure, dislocations, atomic stress, and surface morphology was discussed in detail. The results indicate that due to lattice mismatch, SiGe thin films contain both cubic and hexagonal diamond crystal structures, and form stacking faults at the interfaces. Dislocations also form within the films, which help relieve the stress. Comparative analysis shows that under the same deposition conditions, SiGe thin films on Ge (100) substrates in the 500-650 degrees C temperature range exhibit a larger critical thickness and superior crystal quality.

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