Novel method based on quantum chemistry for calculation of ion induced secondary electron emission coefficient of MgO surfaces

High ion induced secondary electron emission (IISEE) coefficient (γ) MgO protecting layers are required in order to decrease the firing voltage of plasma display panels (PDPs). Theoretical calculation of γ for MgO surfaces provides an effective way to design better protecting layers. Here, we have developed a novel γ value estimation method based on an ultra accelerated quantum chemical molecular dynamics simulation considering the collision effect of N^e+ into a flat MgO(100) surface. Compared with experimentally obtained results, our estimated γ values are only marginally different. Our study shows that γ is primarily influenced by impact sites and N^e+ acceleration voltage. To interpret the behavior of γ in terms of these two variables, we analyzed the electronic structure of the MgO surface during the collision of Ne⁺. Our analyses show that the work function depends on impact sites and N^e+ acceleration voltage since N^e+ interacts with the surface. Our newly developed methodology enabled γ estimation from quantum chemical instances alone, considering the effect of Ne⁺ collision onto the MgO surface.