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Zinc oxide-polyethylene nanocomposites have a potential to be used for high voltage insulation. Here, we investigate electronic properties of zinc oxide-polyethylene interface using density functional theory. Interface states up to 1 eV below conduction band edge are found in polyethylene. Our results suggest that the energy bands of ZnO and polyethylene align to comply with vacuum level equality...
We use density functional theory to calculate band offsets for different configurations of magnesium oxide - polyethylene interface. Our study shows that band bending occurs at the contact between the polymer and the MgO particle. As a result, the surface of the MgO nanoparticle introduces deep traps up to 2 eV in the material. Also, the calculations indicate the possibility of a double layer formation...
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