Molecular dynamics study of amorphization and defects induced by argon ion implantation into single crystal diamond

W Qu and XG Guo and RK Kang, DIAMOND AND RELATED MATERIALS, 153, 112063 (2025).

DOI: 10.1016/j.diamond.2025.112063

As a fourth-generation semiconductor material, diamond holds significant potential for applications in the semiconductor industry. Realizing the modification of diamond materials through ion implantation technology is of great practical importance. This paper investigates the microscopic damage evolution mechanism resulting from argon (Ar) ion implantation into single crystal diamond using molecular dynamics (MD) simulations, employing an appropriate potential function and an accurate model. Ar ions with an energy of 1 key are implanted at a temperature of 300 K, with implantation doses of 3.08 x 1013 ions/cm2, 9.24 x 1013 ions/cm2, 15.4 x 1013 ions/cm2, and 30.8 x 1013 ions/cm2, respectively. The results indicate that the injection of Ar ions creates a substantial amorphous region on the diamond surface, which gradually saturates with increasing injected dose. The surface morphology of the diamond continuously evolves during the implantation process, transitioning from multiple pits to a uniformly removed area. Additionally, the removal patterns of surface carbon (C) atoms become increasingly complex throughout the injection process. Our research provides valuable insights into the microscopic mechanisms of argon ion beam implantation and offers guidance for future applications of ion implantation in the semiconductor field.

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