Dielectric properties of nanoscale multi-component systems: A first principles computational study
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A new method has been developed within the framework of density functional theory to aid in the study of the dielectric properties of multi-component systems, with explicit treatment of surface and interface effects. Specially, we have determined the position dependent dielectric constant profiles for Si–SiO2 and SiO2-polymer systems. We find that at regions close to surfaces and interfaces, the dielectric constant is enhanced compared to the corresponding bulk values. In interior regions, the dielectric constant approaches the corresponding bulk values. The calculated optical and static dielectric constant values of these systems are in excellent agreement with experimental results, and other more involved computational treatments.
KeywordsLocal dielectric Permitivity Density functional theory Heterostructures
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