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<p>Heterostructures based on Ge and Ge<sub><i>x</i></sub>Si<sub>1–<i>x</i></sub> materials have significant application value in integrated circuits and optoelectronic devices. In this study, molecular dynamics simulations were employed to examine the deposition of Ge<sub><i>x</i></sub>Si<sub>1–<i>x</i></sub> thin films with varying compositions on a Ge substrate. This work investigates the influence of lattice matching on the microscopic growth mechanisms of Ge<sub><i>x</i></sub>Si<sub>1–<i>x</i></sub> films, including atomic deposition, interfacial diffusion, crystal structure evolution, and atomic-scale structural changes. The results indicate that increasing the Ge composition promotes the formation of a smoother film surface. When the Ge composition is low, the large lattice mismatch leads to a small critical thickness, poor structural ordering, and the presence of numerous lattice defects or dislocations. As the Ge content increases, the internal structure and atomic arrangement become more ordered, thereby improving the overall crystallinity of the material. Moreover, higher Ge compositions also enhance interfacial mixing, allowing more deposited atoms to penetrate into the substrate and form stable configurations within the underlying lattice.</p>

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Molecular Dynamics Simulations of Deposited GexSi1–x Thin Films on a Ge Substrate

  • 期刊论文

  • 发表日期：

    2026年7月2日

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  • Chaoyang Xie,
  • Tao Lin,
  • Xinyu Li,
  • Lanmeng Chen,
  • Haoxiang Huang,
  • Xuhao Lei,
  • Duo Liang,
  • Jiale Dang,
  • Hongwei Xie

摘要

Heterostructures based on Ge and GexSi1–x materials have significant application value in integrated circuits and optoelectronic devices. In this study, molecular dynamics simulations were employed to examine the deposition of GexSi1–x thin films with varying compositions on a Ge substrate. This work investigates the influence of lattice matching on the microscopic growth mechanisms of GexSi1–x films, including atomic deposition, interfacial diffusion, crystal structure evolution, and atomic-scale structural changes. The results indicate that increasing the Ge composition promotes the formation of a smoother film surface. When the Ge composition is low, the large lattice mismatch leads to a small critical thickness, poor structural ordering, and the presence of numerous lattice defects or dislocations. As the Ge content increases, the internal structure and atomic arrangement become more ordered, thereby improving the overall crystallinity of the material. Moreover, higher Ge compositions also enhance interfacial mixing, allowing more deposited atoms to penetrate into the substrate and form stable configurations within the underlying lattice.