Excited States Analysis of Polyethylene Molecule with Carbonyl Defects Based on Time-dependent Density Function Theory

Although degradation process of polyethylene is correlated with chemical defect, our knowledge of how these special structures influent insulation degradation has to be further accumulated. In recent years, quantum chemical and first principle calculations have been widely used in various field including condensed matter physics, theoretical chemical to get a microscopic and intrinsic understanding of different material and chemical reaction. In this paper, we focused on the influence of carbonyl in polyethylene on the conductivity from the aspect of excited states. It turns out that the presence of carbonyl group decreases the excitation energy dramatically. In addition, it is implied that some excited states exhibit charge transfer characteristics which contributes to charge transfer in polyethylene materials.