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<p>In order to meet the stringent requirements of next-generation semiconductors, it is essential that diamond surfaces are exceptionally well-polished. Chemical mechanical polishing (CMP) has demonstrated the capability to achieve surface roughness levels below Ra 1&#xa0;nm, enabling ultra-fine finishes. Despite its effectiveness, the underlying mechanisms of atom migration and chemical reactions during CMP remain inadequately understood. This study seeks to elucidate these processes by employing molecular dynamics simulations. Theoretical analyses indicate that mechanical indentation and abrasive scratching induce atomic defects and dislocations on the diamond surface. Atoms in these regions exhibit elevated potential energy, which facilitates their reaction with oxidizing agents. Experimental findings indicate that the primary mechanism driving the CMP process is diamond oxidation, as evidenced by the formation of C–O and C&#xa0;=&#xa0;O bonds on the diamond surface post-polishing. This research provides valuable insights into the fundamental mechanisms of CMP and offers a basis for optimizing its parameters to achieve superior polishing outcomes.</p>

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Atom Migration and Chemical Action in Chemical Mechanical Polishing CVD Diamond: a Molecular Dynamics Approach

  • 期刊论文

  • 发表日期：

    2025年12月10日

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  • Jianhui Zhu,
  • Hang Gao,
  • Zewei Yuan,
  • Yuchun Xu,
  • Ningchang Wang,
  • Zhaoda Sun

摘要

In order to meet the stringent requirements of next-generation semiconductors, it is essential that diamond surfaces are exceptionally well-polished. Chemical mechanical polishing (CMP) has demonstrated the capability to achieve surface roughness levels below Ra 1 nm, enabling ultra-fine finishes. Despite its effectiveness, the underlying mechanisms of atom migration and chemical reactions during CMP remain inadequately understood. This study seeks to elucidate these processes by employing molecular dynamics simulations. Theoretical analyses indicate that mechanical indentation and abrasive scratching induce atomic defects and dislocations on the diamond surface. Atoms in these regions exhibit elevated potential energy, which facilitates their reaction with oxidizing agents. Experimental findings indicate that the primary mechanism driving the CMP process is diamond oxidation, as evidenced by the formation of C–O and C = O bonds on the diamond surface post-polishing. This research provides valuable insights into the fundamental mechanisms of CMP and offers a basis for optimizing its parameters to achieve superior polishing outcomes.