First-principles calculation of the stopping power of protons in hexagonal boron nitride with different stacking sequences.

Abstract

This study employs the real-time time-dependent density functional theory method to conduct an in-depth investigation of the energy dissipation mechanism of proton in hexagonal boron nitride (h-BN) materials. By calculating the stopping power to quantify the energy dissipation of proton, we find that the energy dissipation in h-BN is primarily dependent on electron excitation, with relatively minor nuclear energy loss. Furthermore, we analyze the micro-dynamic behavior of radiation particles in detail by tracking the forces exerted on proton and the charge transfer process. Finally, by simulating the energy transfer of proton through bilayer h-BN under different stacking sequences, we explore the influence of stacking structures on stopping power. The results indicate that asymmetric stacking structures exhibit slightly higher stopping power, which may become a potential stacking configuration for radiation protection. The findings of this study not only provide a new perspective for understanding the radiation response of h-BN materials but also lay an important theoretical foundation for the long-term radiation protection design of h-BN materials.