First-principles study of semicore electron excitation in the electronic energy loss of ZnO for protons

The electronic stopping power of zinc oxide for protons is presented over a wide range of velocities by using real-time time-dependent density functional theory. We calculated the electronic stopping power of energetic protons for both channeling and off-channeling trajectories, and revealed the microcosmic mechanism of semicore 3d-electron excitation in ZnO. In the low-energy regime, the stopping power obtained from channeling geometry is in a quantitative agreement with the measured data, which reproduced not only the experimental threshold velocity of the stopping power, but also the deviation from velocity-proportional electronic stopping power which is considered to be caused by excitation of the tightly bound 3d electrons. In the high-energy regime, we examined the impact parameter dependence of semicore 3d-electron excitation of ZnO, and showed that the stopping power obtained from off-channeling geometry greatly improves the simulation results in comparison with the channeling results. We also demonstrated that the electronic energy loss of protons is not only related to the number of electrons excited, but also associated with the energy distribution of excited electrons and holes after collisions.