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

Abstract The Time-dependent density functional theory was used to calculate stopping power of one and two layers of Hexagonal Boron Nitride (h-BN) with different stacking sequences. The simulation results revealed that stopping power is influenced by collision parameters and electron density, while proton charge state has little effect on stopping power. Additionally, charge transfer and force of protons in h-BN materials were analyzed in detail under different stacking sequences. The calculation results show that although the force on the projectile mainly comes from the target atoms, the limited interaction time allows the projectile to primarily dissipate energy through electron excitation. The influence of the variations in electronic structure due to different stacking structures on the stopping power was investigated. The research results indicate that the dislocation stacking in h-BN, which slightly increases the energy loss, is mainly attributed to the changes in electron density and the role of the impact parameter. This asymmetric stacking structure may have a more pronounced shielding effect on particles. Despite the slight variations in band structures due to different stacking configurations of h-BN, the bandgap widths are roughly consistent, which leads to protons displaying similar energy transfer properties as they pass through bilayer h-BN with varying stackings.