Application of DP-MD methodology in ion implantation for wide bandgap power semiconductor materials

JS Chen and JH Li and XY Xiao and HY Qiao and JF Yang and P Peng and J Xiao and M Tao and J Liu, SURFACES AND INTERFACES, 62, 106140 (2025).

DOI: 10.1016/j.surfin.2025.106140

Silicon carbide (SiC), gallium nitride (GaN) and Diamond, as wide bandgap power semiconductor materials, are garnering significant interest due to their prospective high-power device applications. However, the simulation of ion implantation, a pivotal technology for doping these materials, is challenging due to the complex atomatom interactions and the multi-body effects. In the present study, we employ an approach integrating potential obtained by density-functional theory (DMOL software) with molecular dynamics (DP-MD) to model the lowenergy ion implantation in wide bandgap power semiconductor materials and harness the DP-MD method for SiC, GaN, and Diamond, employing two typical dopants for each material's simulation. Comparative analysis is conducted between the DP-MD outcomes and those obtained from the widely used the molecular dynamics with recoil interaction approximation (RIA- MD) and the Monte Carlo/Binary collision approximation (MC/BCA) methodologies. Furthermore, to compare the precision among DP-MD, RIA- MD, and MC/BCA methods, corroborative experimental data from literature references are utilized. The DP-MD approach demonstrates superior concordance with experimental observations compared to the RIA-MD and MC/BCA methods, as evidenced by reduced normalized root mean square error metrics. This method shows promise for the development of atomic- scale TCAD tools tailored for wide bandgap power semiconductor devices and holds potential for broader research applications necessitating precise ion implantation simulations in such materials.

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