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

Abstract

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 atom-atom 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 low-energy 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.