Dielectric properties of ultrathin SiO2 slabs

Abstract

First-principles total energy calculations have been performed to determine the extent to which surfaces impact the dielectric properties of ultrathin dielectric materials. SiO2 (0001) slabs in α-quartz phase with various thicknesses were considered in this study, using a new method that allows for the partitioning of the surface and bulk contributions to the total field-induced polarization. It was found that the bulk polarization and the dielectric constant can be determined even from ultrathin films terminated with Si atoms, and that surface effects do not significantly impact the dielectric properties of (0001) α-quartz slabs.