Nonlinear change of ion-induced secondary electron emission in the κ-Al2O3 surface charging from first-principle modelling

Secondary electron emission (SEE) induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material. Surface charging has a significant impact on the material properties, thereby affecting the SEE in the plasma-surface interactions. However, it does not attract enough attention in the previous studies. In this paper, SEE dependent on the charged surface of specific materials is described with the computational method combining a density functional theory (DFT) model from the first-principle theory and the theory of Auger neutralization. The effect of κ-Al2O3 surface charge, as an example, on the ion-induced secondary electron emission coefficient (SEEC) is investigated by analysing the defect energy level and band structure on the charged surface. Simulation results indicate that, with the surface charge from negative to positive, the SEEC of a part of low ionization energy ions (such as Ei = 12.6 eV) increases first and then decreases, exhibiting a nonlinear changing trend. This is quite different from the monotonic decreasing tendency observed in the previous model which simplifies the electronic structure. This irregular increase of the SEEC can be attributed to the lower escaped probability of orbital energy. The results further illustrate that the excessive charge could cause the bottom of the conduction band close to the valence band, thus leading to the decrease of the orbital energy occupied by the excited electrons. The nonlinear change of SEEC demonstrates a more realistic situation of how the electronic structure of material surface influences the SEE process. This work provides an accurate method of calculating SEEC from specific materials, which is urgent in widespread physical scenarios sensitive to surface materials, such as increasingly growing practical applications concerning plasma-surface interactions.