Atomic simulation of ion implantation into HfO2: LEACS vs. TSUPREM4

Traditional Monte Carlo ion implantation simulator TSUPREM4 is used to investigate ion implantation into HfO₂, but cannot get satisfactory results. In this paper, an atomic simulator named LEACS is developed using molecular dynamics method. By virtue of considering the basic physical interactions more precisely and with only one fitting parameter r_s⁰ named one electron radius used in the atomic simulator, it is found that LEACS rather than TSUPREM4 has a better precision in simulating ion implantations into HfO₂. B, As and P implantations into HfO₂ material in the energy range of ReV to 40 keV are simulated using LEACS. Very high accuracy is achieved in our simulation, which proves that molecular dynamics method is successfully implemented in our atomic simulator and the molecular dynamics method shows greater advantage than Monte Carlo method in TSUPREM4.